Structure database (LMSD)

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LM IDLMST03010066
Common Name26,27-Dihomo-1α-hydroxy-24-epivitamin D2
Systematic Name(5Z,7E,22E)-(1S,3R,24S)-24-methyl-26,27-dihomo-9,10-seco-5,7,10(19),22-
ergostatetraen-1,3-diol
Synonyms-
Exact Mass
440.3654 (neutral)    Calculate m/z:
FormulaC30H48O2
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
PubChem CID24779616
InChIKeyKWGCQDHYSNRQEA-MYECGNNNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H48O2/c1-7-23(8-2)20(3)11-12-21(4)27-15-16-28-24(10-9-17-30(27,28)6)13-14-25-18-26(31)19-29(32)22(25)5/h11-14,20-21,23,26-29,31-32H,5,7-10,15-19H2,1-4,6H3/b12-11+,24-13+,25-14-/t20-,21-,26-,27-,28+,29+,30-/m1/s1
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SMILES
C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@]([H])(C)/C=C/[C@@H](C)C(CC)CC)CC[C@@]\23[H])/C(=C)[C@@H](O)C[C@@H]1O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings3Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
497.50Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP7.96Molar
Refractivity
137.29