Mrv2104 06072104232D          

 31 34  0  0  0  0            999 V2000
   -5.0599   -2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7744   -2.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7744   -3.2513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0599   -3.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -3.2513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3455   -2.4263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6310   -2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310   -3.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   -3.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   -2.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310   -1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021   -1.1888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2021   -2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4889   -3.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -1.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021   -0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876    0.0487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0587    0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -4.0763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    1.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 22 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  5 29  1  6  0  0  0
 24 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000469

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]12CC=C3C4CCC([C@H](C)CC\C(=C\C)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7-/t20-,22+,23+,25?,26?,27?,28+,29-/s2

> <INCHI_KEY>
MCWVPSBQQXUCTB-TZTRIYLYNA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.702

> <EXACT_MASS>
412.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.690717873924794e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
52.856070711346035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol

> <ALOGPS_LOGP>
7.62

> <JCHEM_LOGP>
7.4388973106666665

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361777845540015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283583703607977

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.6161

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5aS,7S,9aS,11aR)-1-[(2R,5Z)-5-isopropylhept-5-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol

> <JCHEM_VEBER_RULE>
1

$$$$