Mrv0541 02231220492D          

 31 33  0  0  1  0            999 V2000
   18.2941   -4.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1651   -3.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8866  -11.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7446   -6.7756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5253   -6.5241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7446   -7.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0068   -7.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5253   -7.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0302   -6.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7816   -5.7400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0302   -8.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7446   -5.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3157   -6.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3157   -7.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5889   -5.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2305   -5.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0302   -8.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8453   -4.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6525   -4.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3157   -9.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9088   -3.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3157  -10.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1246   -3.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6930   -4.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6011  -10.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0302  -10.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6011  -11.3133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0302  -11.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3157  -11.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7446  -10.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8319   -8.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 21  1  0  0  0  0
 27  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  1  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  2  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 31  6  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0006720

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-18-8-11-22(28)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-23(29)17-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22-,23?,24-,25?,27-/m1/s1

> <INCHI_KEY>
JVBPQHSRTHJMLM-UXHBOMOISA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.6365

> <EXACT_MASS>
416.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
50.88471471401546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1R,4E,7aR)-4-{2-[(1Z,5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
4.1948335366666685

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.645063728485919

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.929132732712148

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3184890847799178

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
126.68649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
23,25-dihydroxyvitamin d3

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006720

> <GENERIC_NAME>
23S,25-dihydroxyvitamin D3

> <SYNONYMS>
(3beta,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,23,25-triol; 23,25-Dihydroxycholecalciferol; 23,25-Dihydroxyvitamin D3; 23S,25-Dihydroxyvitamin D; 23S,25-Dihydroxyvitamin D3

$$$$