53477807
  -OEChem-05302104322D

 75 78  0     1  0  0  0  0  0999 V2000
    2.5357   -3.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0747    3.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.7745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.7745    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -2.2745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.7745    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -0.4697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.2813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.4808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.3301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7146    2.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8135    3.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -2.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.6938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -1.4645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.3379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.8597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.8455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.4637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.6614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.3486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.0673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.5997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    1.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.2572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.2241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5219    1.8943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039    2.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9072    3.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061    3.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2242    3.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6209    2.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6814    3.8726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 66  1  0  0  0  0
  2 27  1  0  0  0  0
  2 75  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  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 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 25  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477807

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,10R,13R,17R)-17-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,10R,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,8<I>S</I>,10<I>R</I>,13<I>R</I>,17<I>R</I>)-17-[(2<I>R</I>)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,10R,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,10R,13R,17R)-17-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23?,24?,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
INBGSXNNRGWLJU-POAVOMIWSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
402.349780706

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)(C)O)[C@H]1CCC2[C@@]1(CCC3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.349780706

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
23  1  5
14  24  6
3  15  5
4  10  3
5  31  5
6  11  3
7  33  6
9  19  5

$$$$
