Mrv0541 02231219082D          

 31 33  0  0  1  0            999 V2000
   17.9339   -8.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6554  -17.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5134  -12.1515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2940  -11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5134  -12.9766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7756  -12.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2940  -13.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7990  -11.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5504  -11.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7990  -13.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5134  -11.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0846  -12.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0846  -12.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9994  -10.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3577  -10.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7990  -14.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6141  -10.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0846  -14.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4213   -9.9914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0846  -15.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6776   -9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3700  -15.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9723  -10.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7990  -15.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3700  -16.6892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7990  -16.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8934   -8.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4618   -9.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0846  -17.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5134  -15.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5834  -13.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
 25  2  1  6  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  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  6  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  1  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 30  2  0  0  0  0
 25 29  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001438

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@H](\C=C\[C@H](C)C(O)(C)C)C1CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25?,26+,28-/m1/s1

> <INCHI_KEY>
KJKIIUAXZGLUND-BJWBXCNSSA-N

> <FORMULA>
C28H44O2

> <MOLECULAR_WEIGHT>
412.6478

> <EXACT_MASS>
412.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.24695692923244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3Z)-3-{2-[(3aS,4E,7aR)-1-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

> <ALOGPS_LOGP>
6.53

> <JCHEM_LOGP>
5.657397239333335

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.043212677718646

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384341369959035

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8498853053671976

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
130.6488

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
25-hydroxyvitamin D

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001438

> <GENERIC_NAME>
25-Hydroxyvitamin D2

> <SYNONYMS>
25-Hydroxycalciferol; 25-Hydroxyergocalciferol; 25-Hydroxyvitamin D; 9,10-Secoergosta-5,7,10(19),22-tetraene-3b,25-diol; Ercalcidiol

$$$$