6606
  -OEChem-09261414452D

 81 84  0     1  0  0  0  0  0999 V2000
    2.5357   -3.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.1735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.1313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -1.6803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -1.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.7219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.0818    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -2.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.7291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4120   -1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467   -4.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   -4.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    4.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -3.5719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6643    0.8015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3783    1.6711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.8265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6745   -0.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -4.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085   -3.8316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387   -4.6777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587   -4.6715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824   -3.8236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -4.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.2402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.8582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.3259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8674    1.9833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.6010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.7255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.9948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    4.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  1  0  0  0
  1 72  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  1  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  6  0  0  0
  4 11  1  0  0  0  0
  4 17  1  1  0  0  0
  4 32  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  1  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  6  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 21  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 66  1  0  0  0  0
 24 61  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 27  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 28  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 29  2  0  0  0  0
 28 75  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6606

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
767

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAABAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5R,10S,13R,14R,17R)-17-(1,5-dimethylhex-4-enyl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5R,10S,13R,14R,17R)-17-(1,5-dimethylhex-4-enyl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21?,22-,25+,26+,28-,29-,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CAHGCLMLTWQZNJ-UDJFBIGMSA-N

> <PUBCHEM_XLOGP3_AA>
8.9

> <PUBCHEM_EXACT_MASS>
426.386166

> <PUBCHEM_MOLECULAR_FORMULA>
C30H50O

> <PUBCHEM_MOLECULAR_WEIGHT>
426.7174

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.386166

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  1  5
17  26  3
2  18  5
3  19  6
4  17  5
5  22  5
7  33  6

$$$$
