Mrv1652304202020002D          

 34 36  0  0  1  0            999 V2000
   13.7776  -11.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6355  -11.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6355   -6.5793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4161   -6.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6355   -7.4043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8976   -6.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4161   -7.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9210   -6.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6724   -5.5437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9210   -7.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6355   -5.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066   -6.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066   -7.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1214   -4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4797   -5.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9210   -8.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7360   -4.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066   -9.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5432   -4.4193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2066   -9.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4920  -10.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9210  -10.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4920  -11.1168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9210  -11.1168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2066  -11.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6355   -9.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0681   -6.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7054   -8.0606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7996   -3.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0942   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9923   -3.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2486   -3.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6068   -3.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3825   -4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  6  0  0  0
 24  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  0  0  0  0
  4 27  1  6  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 29 19  1  0  0  0  0
 30 19  1  0  0  0  0
 19 31  1  6  0  0  0
 32 29  1  0  0  0  0
 33 29  1  0  0  0  0
 34 29  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006227

> <DATABASE_NAME>
bmdb

> <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)(O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O4/c1-18(13-15-28(6,32)26(3,4)31)23-11-12-24-20(8-7-14-27(23,24)5)9-10-21-16-22(29)17-25(30)19(21)2/h9-10,13,15,18,22-25,29-32H,2,7-8,11-12,14,16-17H2,1,3-6H3/b15-13+,20-9+,21-10-/t18-,22-,23-,24+,25+,27-,28-/m1/s1

> <INCHI_KEY>
KRGCLKZOZQUAFK-ABEKVIRTSA-N

> <FORMULA>
C28H44O4

> <MOLECULAR_WEIGHT>
444.6466

> <EXACT_MASS>
444.323959896

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
52.94837340032535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
3.350399861333333

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.323915753914449

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.370632167598409

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148134

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
133.49479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006227

> <GENERIC_NAME>
1-a,24R,25-Trihydroxyvitamin D2

> <SYNONYMS>
(24R)-1alpha,24,25-trihydroxyergocalciferol; (24R)-1alpha,24,25-trihydroxyvitamin D2; (5Z,7E,22E)-(1S,3R,24R)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,24,25-tetrol; 1-alpha,24R,25-Trihydroxyvitamin D2

$$$$