Structure database (LMSD)

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LM IDLMST03010059
Common Name1α,25-dihydroxy-24-methylvitamin D2 / 1α,25-dihydroxy-24-methylergocalciferol
Systematic Name(5Z,7E,22E)-(1S,3R)-24-methyl-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,25-
triol
Synonyms-
Exact Mass
442.3447 (neutral)    Calculate m/z:
FormulaC29H46O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
LIPIDBANK IDVVD0494
PubChem CID9547259
InChIKeyGCSPQHJHCMOZGJ-BVEREUMVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H46O3/c1-19(14-16-27(3,4)28(5,6)32)24-12-13-25-21(9-8-15-29(24,25)7)
10-11-22-17-23(30)18-26(31)20(22)2/h10-11,14,16,19,23-26,30-32H,2,8-9,12-13,15,1
7-18H2,1,3-7H3/b16-14+,21-10+,22-11-/t19-,23-,24-,25+,26+,29-/m1/s1
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(O)(C)C)([
H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
488.99Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP6.98Molar
Refractivity
134.64