Mrv1718007201812002D          

 34 38  0  0  0  0            999 V2000
    3.5671    2.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -2.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -0.0374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7000    0.7543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4168    1.1793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0166   -0.4375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1337    0.7709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4168   -0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    1.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    2.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001   -1.2710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9751   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    2.0545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7251    1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -1.6794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1337    2.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921   -1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837    0.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
 21  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  6  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  1  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  6  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  1  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  1  0  0  0
  8  9  1  0  0  0  0
 10 19  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 22  1  0  0  0  0
 14 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 25  1  0  0  0  0
 16 30  1  6  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14555

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@]3(C)[C@]([H])(CCC4=C5CC(C)(C)CC[C@]5(C)[C@@H](O)C[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h21-24,31-32H,9-18H2,1-8H3/t21-,22+,23-,24-,27-,28-,29+,30+/m0/s1

> <INCHI_KEY>
RTLXJEJRLWILSU-GWNGJUQLSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.728

> <EXACT_MASS>
442.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
54.72720758866692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6aR,6bS,8S,8aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicene-3,8-diol

> <ALOGPS_LOGP>
6.33

> <JCHEM_LOGP>
6.128671942666669

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489433389333936

> <JCHEM_PKA_STRONGEST_BASIC>
-0.29632545105490393

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
133.1562

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,6aR,6bS,8S,8aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene-3,8-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14555

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ursadiol

> <SYNONYMS>
Coflodiol

$$$$