Structure database (LMSD)

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LM IDLMST03020558
Common Name1α,25-dihydroxy-2α-methyl-19-nor-20-epivitamin D3 / 1α,25-dihydroxy-2α-methyl-
19-nor-20-epicholecalciferol
Systematic Name(7E)-(1R,2S,3R,20S)-2-methyl-19-nor-9,10-seco-5,7-cholestadiene-1,3,25-triol
Synonyms-
Exact Mass
418.3447 (neutral)    Calculate m/z:
FormulaC27H46O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0659
PubChem CID9547655
InChIKeyOZPNRDQPQFOURL-KHGLOPAISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H46O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,18-19,22-25,28-30H,6-9,12-17H2,1-5H3/b20-10-,21-11+/t18-,19-,22+,23-,24+,25+,27+/m0/s1
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SMILES
[C@@H]1(O)C/C(=C\C=C2\[C@]3([H])CC[C@@]([C@](C)([H])CCCC(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)[C@@H]1C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
459.67Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP6.64Molar
Refractivity
125.60