Structure database (LMSD)

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LM IDLMST03020045
Common Name25-hydroxy-23-oxavitamin D3 / 25-hydroxy-23-oxacholecalciferol
Systematic Name(5Z,7E)-(3S)-23-oxa-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol
Synonyms-
Exact Mass
402.3134 (neutral)    Calculate m/z:
FormulaC26H42O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0047
PubChem CID9547304
InChIKeyCDKNGPIFQZZOMA-CMOHYRQESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H42O3/c1-18-8-11-22(27)15-21(18)10-9-20-7-6-14-26(5)23(12-13-24(20)2
6)19(2)16-29-17-25(3,4)28/h9-10,19,22-24,27-28H,1,6-8,11-17H2,2-5H3/b20-9+,21-10
-/t19-,22+,23-,24+,26-/m1/s1
SMILESC1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])COCC(O)(C)C)([H])[C@@]3(C)CCC\2
)/C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
439.73Topological Polar
Surface Area
49.69Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.72Molar
Refractivity
121.62