Mrv2104 06072104232D          

 29 32  0  0  1  0            999 V2000
    9.3162   -5.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9921   -3.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5990   -3.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0508   -6.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0930   -7.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3567   -6.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231   -4.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6834   -5.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8473   -9.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5537   -9.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5053   -7.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0334   -8.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803   -8.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7993   -7.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3866   -8.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5057   -7.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4186   -9.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5558   -4.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3593   -4.3624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2472   -6.3564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1250   -9.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963   -9.5473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5377   -8.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0075   -7.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440   -8.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8153   -8.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090   -8.6947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2280   -7.4159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9900   -9.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
 19  3  1  1  0  0  0
 20  4  1  1  0  0  0
 27  5  1  1  0  0  0
 28  6  1  1  0  0  0
  7 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
 10 23  2  0  0  0  0
 24 11  1  0  0  0  0
 11 12  1  0  0  0  0
 25 12  1  0  0  0  0
 13 22  1  0  0  0  0
 13 15  1  0  0  0  0
 26 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 20 24  1  0  0  0  0
 21 27  1  0  0  0  0
 22 29  1  1  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000476

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24?,25?,26?,27-,28+/m0/s1

> <INCHI_KEY>
DNVPQKQSNYMLRS-KQYMERMZSA-N

> <FORMULA>
C28H44O

> <MOLECULAR_WEIGHT>
396.659

> <EXACT_MASS>
396.339216037

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.278647793256647e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
49.692727896601845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.39

> <JCHEM_LOGP>
6.632406989000003

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.270805421445605

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3681497086596925

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
127.13169999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$