Mrv1652304202019452D          

 32 34  0  0  1  0            999 V2000
   13.4497  -11.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4497  -12.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1642  -12.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8786  -12.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8786  -11.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1642  -11.0729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1642  -10.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1642  -13.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5932  -12.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5932  -13.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3076  -13.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3076  -14.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0221  -15.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7365  -14.7854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7365  -13.9604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0221  -13.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5212  -15.0403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0061  -14.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5212  -13.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7761  -15.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2241  -16.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5831  -15.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8380  -16.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6450  -16.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9000  -17.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7069  -17.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9619  -18.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3479  -18.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0929  -17.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8228  -15.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8228  -13.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3360  -15.1694    0.0000 H   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  1  1  0  0  0  0
  6  7  1  6  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 14 30  1  6  0  0  0
 15 31  1  1  0  0  0
 17 32  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0001420

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(O)CO)[C@@]1(C)CC\C(C2)=C\C=C1\C[C@@H](O)CCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-19-7-11-24(29)17-22(19)9-8-21-13-15-27(4)23(16-21)10-12-25(27)20(2)6-5-14-26(3,30)18-28/h8-9,20,23-25,28-30H,1,5-7,10-18H2,2-4H3/b21-8-,22-9-/t20-,23+,24+,25-,26?,27+/m1/s1

> <INCHI_KEY>
WWGCQHXFACVYPT-JKVVTCAUSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.6365

> <EXACT_MASS>
416.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.241966073050094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1R,3aS,5Z,7aS)-5-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-1,2-diol

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
4.607436103000002

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.48565163125678

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.03837592492842

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3184890847125637

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
126.60429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
25,26-dihydroxyvitamin D

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001420

> <GENERIC_NAME>
25,26-dihydroxyvitamin D

> <SYNONYMS>
25,26-Dihydroxycholecalciferol; 25,26-Dihydroxyvitamin D3; 9,10-Secocholesta-5,7,10(19)-triene-3b,25,26-triol

$$$$