Mrv2104 06072104232D          

 30 33  0  0  0  0            999 V2000
   -2.7807   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952   -2.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952   -3.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7807   -3.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663   -2.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3518   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518   -3.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373   -2.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373   -0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518   -0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916   -0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771   -0.9802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0771   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060   -0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097   -3.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916    0.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2205    0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639    0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495   -0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    0.6698    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  2  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  1  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 30  1  6  0  0  0
 23 24  1  0  0  0  0
 25 24  2  0  0  0  0
 24 27  1  0  0  0  0
 26 25  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000468

> <DATABASE_NAME>
phytohub

> <SMILES>
C\C=C(\CC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C

> <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/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24?,25?,26?,27?,28+,29-/s2

> <INCHI_KEY>
OSELKOCHBMDKEJ-VFEPULOONA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.702

> <EXACT_MASS>
412.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.000170158472517e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
53.360443442792985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9aR,11aR)-9a,11a-dimethyl-1-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol

> <ALOGPS_LOGP>
7.60

> <JCHEM_LOGP>
7.4388973106666665

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.397243770292629

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.6161

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,9aR,11aR)-1-[(2R,5Z)-5-isopropylhept-5-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol

> <JCHEM_VEBER_RULE>
1

$$$$