Structure database (LMSD)

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LM IDLMST03020019
Common Name23-hydroxy-24,25,26,27-tetranorvitamin D3 / 23-hydroxy-24,25,26,27-
tetranorcholecalciferol
Systematic Name(5Z,7E)-(3S)-24-nor-9,10-seco-5,7,10(19)-cholatriene-3,23-diol
Synonyms-
Exact Mass
344.2715 (neutral)    Calculate m/z:
FormulaC23H36O2
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0020
PubChem CID9547279
InChIKeyQUABKUNUPNMICQ-HNPYFWOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H36O2/c1-16-6-9-20(25)15-19(16)8-7-18-5-4-13-23(3)21(10-11-22(18)23)17(2)12-14-24/h7-8,17,20-22,24-25H,1,4-6,9-15H2,2-3H3/b18-7+,19-8-/t17-,20+,21-,22+,23-/m1/s1
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SMILES
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCO)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings3Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
379.04Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP5.75Molar
Refractivity
105.20