Structure database (LMSD)

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LM IDLMST03020014
Common Name1α-hydroxy-24,25,26,27-tetranorvitamin D3 / 1α-hydroxy-24,25,26,27-
tetranorcholecalciferol
Systematic Name(5Z,7E)-(1S,3R)-24-nor-9,10-seco-5,7,10(19)-cholatriene-1,3-diol
Synonyms-
Exact Mass
344.2715 (neutral)    Calculate m/z:
FormulaC23H36O2
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0015
PubChem CID9547274
InChIKeyMUKJATGPGNGIKJ-LZZBRWOZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H36O2/c1-5-15(2)20-10-11-21-17(7-6-12-23(20,21)4)8-9-18-13-19(24)14-22(25)16(18)3/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b17-8+,18-9-/t15-,19-,20-,21+,22+,23-/m1/s1
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SMILES
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CC)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings3Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
379.04Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP5.75Molar
Refractivity
105.20