Mrv1572004261606472D          

 41 43  0  0  1  0            999 V2000
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -2.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1190   -2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -3.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -2.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    6.4729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    0.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    2.7559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    5.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 18  1  1  6  0  0  0
 18  9  1  0  0  0  0
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 19 10  1  0  0  0  0
 20  3  2  0  0  0  0
 21  8  1  0  0  0  0
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 22 12  2  0  0  0  0
 22 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23 16  1  0  0  0  0
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 24 18  1  1  0  0  0
 25 14  1  0  0  0  0
 25 21  1  0  0  0  0
 26 17  1  0  0  0  0
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 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
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 28  6  1  1  0  0  0
 28 15  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 23 29  1  6  0  0  0
 26 30  1  1  0  0  0
 31 27  1  0  0  0  0
 32  9  1  0  0  0  0
 33 10  1  0  0  0  0
 34 11  1  0  0  0  0
 35 12  1  0  0  0  0
 18 36  1  1  0  0  0
 19 37  1  1  0  0  0
 23 38  1  1  0  0  0
 24 39  1  6  0  0  0
 25 40  1  6  0  0  0
 26 41  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM036040

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(\C(\[H])=C1/CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)C(\[H])=C(\[H])[C@]([H])(C)C(C)(C)O)=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-IKSVEPCYSA-N

> <FORMULA>
C28H44O3

> <MOLECULAR_WEIGHT>
428.657

> <EXACT_MASS>
428.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.569678235615

> <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,3Z,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,3Z,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

> <NAME>
Ercalcitriol

> <CAS>
60133-18-8

$$$$