Mrv1652303192001293D          

 31 34  0  0  0  0            999 V2000
   -2.6368   -0.4700    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -1.3347   -0.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2697   -1.6635   -1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   -0.9895   -0.8223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1517    0.4406   -1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    1.2316   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569    0.2312    0.1190 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9727    0.5948   -0.6269 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0547   -0.3875   -0.7910 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6011   -1.8114   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -1.9196   -0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -1.1575   -0.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2553   -1.8809    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184   -0.1119   -0.0015 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1222   -0.3670    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217   -1.0434   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6455   -0.6880    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1333    0.7075    0.1540 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3820    1.3370    1.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2019    1.5919   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121    1.2571   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778    2.2152   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    1.8452    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    2.5656    0.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    0.3245    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270    0.4908    0.2362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8089    2.0353    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8611    2.5457   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9437    0.0969    1.0979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2139    0.1366    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790   -1.2076    1.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  1 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 12  4  1  0  0  0  0
 21 14  1  0  0  0  0
 12  7  1  0  0  0  0
 23  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000288

> <DATABASE_NAME>
CDB

> <SMILES>
CC[C@@H](\C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-25,27,30H,7,10-16H2,1-6H3/b9-8-/t19-,20+,22+,23-,24-,25+,27-,28+,29-/m1/s1

> <INCHI_KEY>
UKMCCFHULJHJNS-RBXNOROVSA-N

> <FORMULA>
C29H46O2

> <MOLECULAR_WEIGHT>
426.685

> <EXACT_MASS>
426.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.41059525579991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10R,11R,14R,15R)-14-[(2R,3Z,5R)-5-ethyl-6-methylhept-3-en-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
6.919049738333333

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.2707459230914

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.388330100504017

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3680983533901538

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
131.52669999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10R,11R,14R,15R)-14-[(2R,3Z,5R)-5-ethyl-6-methylhept-3-en-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000288

> <GENERIC_NAME>
Stigmasta-5,22-dien-3β-ol-7-one

$$$$