Structure database (LMSD)

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LM IDLMST03020027
Common Name1α,25-dihydroxy-23,24-dinorvitamin D3 / 1α,25-dihydroxy-23,24-
dinorcholecalciferol
Systematic Name(5Z,7E)-(1S,3R)-23,24-dinor-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms-
Exact Mass
388.2977 (neutral)    Calculate m/z:
FormulaC25H40O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0028
PubChem CID9547287
InChIKeyRLSMOAYWQBGQRJ-ZXJYBIJOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H40O3/c1-16(15-24(3,4)28)21-10-11-22-18(7-6-12-25(21,22)5)8-9-19-13-
20(26)14-23(27)17(19)2/h8-9,16,20-23,26-28H,2,6-7,10-15H2,1,3-5H3/b18-8+,19-9-/t
16-,20-,21-,22+,23+,25-/m1/s1
SMILES[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CC(O)(C)C)([H])[C@@]3(C
)CCC\2)/C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings3Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
422.43Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP5.78Molar
Refractivity
116.34