Mrv1652309042000332D          

 32 35  0  0  1  0            999 V2000
   15.2361   -6.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8427   -6.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9012   -8.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6358   -9.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4685  -10.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5982  -13.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4773   -7.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2654   -7.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2947   -8.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0413  -11.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8673  -10.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4450  -10.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3672  -12.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1426   -9.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1203  -11.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8167   -9.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7944  -10.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4481   -6.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5066   -8.6967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9664  -11.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3239   -9.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6405  -10.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2175  -10.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182  -12.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1952  -12.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4198  -13.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5656   -9.8263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5433  -11.2532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9441  -12.5504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5211  -12.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0738  -13.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2414  -13.1496    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
 27  4  1  1  0  0  0
 28  5  1  1  0  0  0
 29  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 24 13  1  0  0  0  0
 14 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 27  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  1  0  0  0
 25 29  1  0  0  0  0
 26 29  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB005340

> <DATABASE_NAME>
CDB

> <SMILES>
C[C@@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(C1CC3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21?,22?,24?,25-,27+,28+,29-/m0/s1

> <INCHI_KEY>
MYWAIWDQTCHPTH-IUGQOUSLSA-N

> <FORMULA>
C29H46O3

> <MOLECULAR_WEIGHT>
442.6737

> <EXACT_MASS>
442.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.537824186578064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6S,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2S)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
6.598317999999999

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.716008813949259

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.590055980466473

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0380298101870595

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
131.7868

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2S)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005340

> <GENERIC_NAME>
4a-Methylzymosterol-4-carboxylic acid

$$$$