Structure database (LMSD)

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LM IDLMST03020046
Common Name1α,25-dihydroxy-24-norvitamin D3 / 1α,25-dihydroxy-24-norcholecalciferol
Systematic Name(5Z,7E)-(1S,3R)-24-nor-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms-
Exact Mass
402.3134 (neutral)    Calculate m/z:
FormulaC26H42O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0048
PubChem CID9547305
InChIKeyNEPGKWAOGVSEMP-ZPURXJTESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H42O3/c1-17(12-14-25(3,4)29)22-10-11-23-19(7-6-13-26(22,23)5)8-9-20-
15-21(27)16-24(28)18(20)2/h8-9,17,21-24,27-29H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9
-/t17-,21-,22-,23+,24+,26-/m1/s1
SMILES[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCC(O)(C)C)([H])[C@@]3(
C)CCC\2)/C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
439.73Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP6.17Molar
Refractivity
120.96