Mrv0541 02231220492D          

 30 32  0  0  1  0            999 V2000
   19.6973   -3.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8480  -11.7251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2770   -6.7751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0576   -6.5236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2770   -7.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5391   -7.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0576   -7.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5624   -6.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3138   -5.7395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5624   -8.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2770   -5.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8480   -6.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8480   -7.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1211   -5.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7629   -5.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5624   -8.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3774   -4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1847   -4.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2770   -9.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4411   -3.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2770  -10.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5624  -10.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6568   -3.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2252   -4.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9915  -10.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5624  -11.3126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9915  -11.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2770  -11.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7059  -10.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3643   -8.4203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
 26  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  2  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 30  5  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0006721

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@H](CCCC(O)(C)C)[C@H]1CCC2([H])\C(CCC[C@]12C)=C/C=C1\C[C@H](O)CCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11-,22-12+/t20-,23-,24-,25?,27-/m1/s1

> <INCHI_KEY>
JWUBBDSIWDLEOM-ZMHTYULMSA-N

> <FORMULA>
C27H44O2

> <MOLECULAR_WEIGHT>
400.6371

> <EXACT_MASS>
400.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.26358247625096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3E)-3-{2-[(1R,4Z,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

> <ALOGPS_LOGP>
6.71

> <JCHEM_LOGP>
5.654346069666669

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.53076846661296

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384341369959035

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9842558878714639

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
125.06059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-trans-25-hydroxyvitamin D3

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006721

> <GENERIC_NAME>
5,6-trans-25-Hydroxyvitamin D3

> <SYNONYMS>
(3b,5E,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,25-diol; (3beta,5E,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,25-diol; 25-Hydroxy-5,6-trans-cholecalciferol; 25-Hydroxy-5,6-trans-vitamin D3; 5,6-trans-25-Hydroxycholecalciferol; 5,6-trans-25-Hydroxyvitamin D3

$$$$