Mrv1652303192001293D          

 31 34  0  0  0  0            999 V2000
   -5.3262   -2.0713   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928   -1.7790    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568   -0.4146    1.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2452    0.7574    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    0.9128    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    0.0288   -0.7332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6117    0.1711   -2.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -0.0352   -0.6204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1369   -1.0346   -1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -0.6573   -1.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836    0.7658   -1.5941 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7424    1.2343   -1.1628 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1044    1.0349    0.2526 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9478    0.3636    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    1.3056    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    1.1196   -0.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2148    2.4649   -1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191    0.4634    0.6021 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1461    1.3938    1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -0.8683    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3809   -1.8639    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7589   -1.3423    0.6324 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5455   -1.3599    1.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8019   -0.0112   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4032    0.2964   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.4140   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7069    0.7104   -2.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647    0.5253   -3.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2841   -0.1242    1.5219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3277   -0.2468    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3677    1.1960    2.2102 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
  3  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
  6  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 16  8  1  0  0  0  0
 25 18  1  0  0  0  0
 16 11  1  0  0  0  0
 27 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000289

> <DATABASE_NAME>
CDB

> <SMILES>
CC[C@@H](CC[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/C29H48O2/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/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20+,22+,23-,24-,25-,27+,28+,29-/m1/s1

> <INCHI_KEY>
ICFXJOAKQGDRCT-MURBDQLESA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.701

> <EXACT_MASS>
428.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
52.97504456061711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
7.280971395000001

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.2707459230914

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.38833010663574

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3680983533849065

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
130.41009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.90e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,10S,11R,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-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>
CDB000289

> <GENERIC_NAME>
7-keto-β-Sitosterol

$$$$