Clerosterol
  Mrv2104 06072104232D          

 30 33  0  0  0  0            999 V2000
    4.3008    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    1.3497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1415    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    0.9962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0232    1.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689   -0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689   -1.3499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8754   -0.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942   -1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942   -2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3008   -2.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -2.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689   -2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486   -2.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298   -2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298   -1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -0.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -0.1126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0215    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559   -1.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -0.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    2.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714    0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6 24  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000473

> <DATABASE_NAME>
phytohub

> <SMILES>
CC[C@@H](CC[C@@H](C)C1CCC2C3CC=C4CC(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/h10,20-21,23-27,30H,2,7-9,11-18H2,1,3-6H3/t20-,21+,23?,24?,25?,26?,27?,28+,29-/s2

> <INCHI_KEY>
GHGKPLPBPGYSOO-IIIXTSQNNA-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>
52.984463106879595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.56

> <JCHEM_LOGP>
7.496830980999999

> <ALOGPS_LOGS>
-6.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <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>
129.54359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9aR,11aR)-1-[(2R,5S)-5-ethyl-6-methylhept-6-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

$$$$