442027
  -OEChem-05042419222D

 51 53  0     1  0  0  0  0  0999 V2000
    5.5442    2.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8000   -0.4854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9061   -2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    1.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    1.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3180    1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821    1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219    2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066   -2.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    0.5191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    0.5283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -2.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -2.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -2.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -2.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.3777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    0.5146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    0.5146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756   -2.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -3.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -3.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -3.1964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322   -3.4136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494   -2.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    1.3599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754   -0.2947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3156    0.9397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060    2.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701    0.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7179    0.7443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4942    1.5921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9419    2.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    3.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019    2.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 45  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  6  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  1  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  2  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442027

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
385

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBAAAAGgAACAAADwSAmAAyBoAAAgCAAiBCAAACAAAgIAAAiAAGCIgIJiKCERKAcAAkwBEImAeAwPAP4AADAAAYAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4bS,8aS)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>b</I><I>S</I>,8<I>a</I><I>S</I>)-4<I>b</I>,8,8-trimethyl-2-propan-2-yl-5,6,7,8<I>a</I>,9,10-hexahydrophenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4bS,8aS)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QXNWVJOHUAQHLM-AZUAARDMSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
286.229665576

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O

> <PUBCHEM_MOLECULAR_WEIGHT>
286.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.229665576

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
12  16  8
15  18  8
16  17  8
17  18  8
2  22  6
3  11  5
9  12  8
9  15  8

$$$$