Structure database (LMSD)

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LM IDLMST03020050
Common Name(5E)-(3S)-1α,25-dihydroxy-3-deoxy-3-thiavitamin D3 3-oxide / (5E)-(3S)-1α,25-
dihydroxy-3-deoxy-3-thiacholecalciferol 3-oxide
Systematic Name(5E,7E)-(1R,3S)-1,25-dihydroxy-9,10-seco-3-thia-5,7,10(19)-cholestatriene 3-
oxide
Synonyms-
Exact Mass
434.2855 (neutral)    Calculate m/z:
FormulaC26H42O3S
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0052
PubChem CID44263350
InChIKeyWOGXXUYWQKFSGA-PQBIIYPBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H42O3S/c1-18(8-6-14-25(3,4)28)22-12-13-23-20(9-7-15-26(22,23)5)10-11
-21-16-30(29)17-24(27)19(21)2/h10-11,18,22-24,27-28H,2,6-9,12-17H2,1,3-5H3/b20-1
0+,21-11-/t18-,22-,23+,24+,26-,30+/m1/s1
SMILES[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]3
(C)CCC\2)/C[S@+]([O-])C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
458.24Topological Polar
Surface Area
63.52Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.45Molar
Refractivity
128.68