Mrv1902 04081905322D          

 35 37  0  0  0  0            999 V2000
   -1.2957    1.6251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7267   -1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    0.7924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5276    1.8839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7267   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   -2.9187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0112    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424    1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -3.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423   -2.9107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3442   -1.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392    2.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516    1.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    2.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770    2.6722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0112    2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -3.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188    2.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    1.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659   -3.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267    0.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742    3.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    2.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659    0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    0.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    2.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  9  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
  5 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13  2  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  2  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21  5  1  0  0  0  0
 22  1  1  0  0  0  0
  7 23  1  1  0  0  0
  1 24  1  1  0  0  0
 25 19  1  0  0  0  0
 14 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
 29 19  1  0  0  0  0
 30 19  1  0  0  0  0
 21 31  1  6  0  0  0
 32 30  1  0  0  0  0
 33 29  1  0  0  0  0
  4 34  1  6  0  0  0
 10 11  1  0  0  0  0
  8 27  1  0  0  0  0
  7 12  1  0  0  0  0
  5 35  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04258

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)\C=C\C=C\C(O)(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1

> <INCHI_KEY>
LVLLALCJVJNGQQ-SEODYNFXSA-N

> <FORMULA>
C30H46O3

> <MOLECULAR_WEIGHT>
454.6844

> <EXACT_MASS>
454.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.19435902877065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
5.272418598333335

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.288747760728631

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.392873609816359

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0409781275208037

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
142.2607

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
seocalcitol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04258

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01322

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Seocalcitol

> <SYNONYMS>
(5Z,7E,22E,24E)-(1S,3R)-26,27-dimethyl-24a-homo-9,10-seco-5,7,10(19),22,24-cholestapentaene-1,3,25-triol; Seocalcitol

$$$$