Structure database (LMSD)

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LM IDLMST03010007
Common Name1α,25-dihydroxy-24-oxo-23-azavitamin D2 / 1α,25-dihydroxy-24-oxo-23-
azaergocalciferol
Systematic Name(5Z,7E)-(1S,3R,24R)-23-aza-22-oxo-9,10-seco-5,7,10(19)-ergostatriene-1,3,25-
triol
Synonyms-
Exact Mass
445.3192 (neutral)    Calculate m/z:
FormulaC27H43NO4
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
LIPIDBANK IDVVD0235
PubChem CID9547223
InChIKeyZIGSRBCVYAJTAZ-MGLBYPHHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H43NO4/c1-16-20(14-21(29)15-24(16)30)10-9-19-8-7-13-27(6)22(11-12-23(19)27)17(2)25(31)28-18(3)26(4,5)32/h9-10,17-18,21-24,29-30,32H,1,7-8,11-15H2,2-6H3,(H,28,31)/b19-9+,20-10-/t17-,18+,21+,22+,23-,24-,27+/m0/s1
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SMILES
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])C(=O)N[C@H](C)C(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
474.18Topological Polar
Surface Area
89.79Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
4
 logP5.18Molar
Refractivity
129.84