Structure database (LMSD)

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LM IDLMST03020016
Common Name(22S)-22-hydroxy-24,25,26,27-tetranorvitamin D3 / (22S)-22-hydroxy-23,24,25,26,
27-pentanorcholecalciferol
Systematic Name(5Z,7E)-(3S,22S)- 24-nor-9,10-seco-5,7,10(19)-cholatriene-3,22-diol
Synonyms-
Exact Mass
344.2715 (neutral)    Calculate m/z:
FormulaC23H36O2
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0017
PubChem CID9547276
InChIKeyHPIRTWXNAZXKAX-BZVOLASHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H36O2/c1-15-7-10-20(25)14-19(15)9-8-18-6-5-13-23(4)21(11-12-22(18)23
)16(2)17(3)24/h8-9,16-17,20-22,24-25H,1,5-7,10-14H2,2-4H3/b18-8+,19-9-/t16-,17+,
20+,21-,22+,23-/m1/s1
SMILESC1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])[C@H](C)O)([H])[C@@]3(C)CCC\2)/
C[C@@H](O)C1
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