Mrv0541 02231220342D          

 33 35  0  0  1  0            999 V2000
   13.8875  -11.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7456  -11.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7456   -6.7763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5262   -6.5247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7456   -7.6013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0077   -7.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5262   -7.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0311   -6.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7825   -5.7406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0311   -8.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7456   -5.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3167   -6.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3167   -7.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2315   -5.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5898   -5.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0311   -8.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8462   -4.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3167   -9.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6534   -4.6161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3167  -10.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9097   -3.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6021  -10.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2044   -5.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0311  -10.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6021  -11.3138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0311  -11.3138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3167  -11.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7456  -10.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1782   -6.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8155   -8.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7170   -3.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3588   -3.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1024   -4.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  6  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  0  0  0  0
  4 29  1  6  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  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
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 12 13  1  0  0  0  0
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 22 25  1  0  0  0  0
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 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 31 21  1  0  0  0  0
 32 21  1  0  0  0  0
 33 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006225

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@H](\C=C\[C@H](C)C(O)(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26+,28-/m1/s1

> <INCHI_KEY>
ZGLHBRQAEXKACO-XJRQOBMKSA-N

> <FORMULA>
C28H44O3

> <MOLECULAR_WEIGHT>
428.6472

> <EXACT_MASS>
428.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
52.279914458078665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5Z)-5-{2-[(1R,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-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
4.353792166333335

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.288747760728633

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.392873609816359

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0302987747658645

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
132.12069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5S)-6-hydroxy-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>
BMDB0006225

> <GENERIC_NAME>
Ercalcitriol

> <SYNONYMS>
1,25-Dihydroxycalciferol; 1,25-Dihydroxyergocalciferol; 1,25-Dihydroxyvitamin D2; 1a,25-Dihydroxycalciferol; 1a,25-Dihydroxyergocalciferol; 1a,25-Dihydroxyvitamin D2; Ro 17-6218

$$$$