Structure database (LMSD)

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LM IDLMST03010058
Common Name1α-hydroxy-24-methylvitamin D2 / 1α-hydroxy-24-methylergocalciferol
Systematic Name(5Z,7E)-(1S,3R)-24-methyl-9,10-seco-5,7,10(19),22-ergostatetraene-1,3-diol
Synonyms-
Exact Mass
426.3498 (neutral)    Calculate m/z:
FormulaC29H46O2
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
LIPIDBANK IDVVD0490
PubChem CID9547258
InChIKeyNIKMORRDAXLLOU-KGDXLVTHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H46O2/c1-19(2)28(5,6)16-14-20(3)25-12-13-26-22(9-8-15-29(25,26)7)10-11-23-17-24(30)18-27(31)21(23)4/h10-11,14,16,19-20,24-27,30-31H,4,8-9,12-13,15,17-18H2,1-3,5-7H3/b16-14+,22-10+,23-11-/t20-,24-,25-,26+,27+,29-/m1/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=C/C(C)(C)C(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
480.20Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP7.57Molar
Refractivity
132.67