Structure database (LMSD)

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LM IDLMST03020008
Common Name(6RS)-22-oxo-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct /
(6RS)-22-oxo-23,24,25,26,27-pentanorcholecalciferol 6,19-sulfur dioxide adduct
Systematic Name(7E)-(3S,6RS)-3-hydroxy-6,19-epithio-23,24-dinor-9,10-seco-5(10),7-choladien-
22-al S,S-dioxide
Synonyms-
Exact Mass
392.2021 (neutral)    Calculate m/z:
FormulaC22H32O4S
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0009
PubChem CID9547268
InChIKeyQPAPCSSCGKZVEI-RMZXUFQGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H32O4S/c1-14(12-23)19-7-8-20-15(4-3-9-22(19,20)2)10-21-18-11-17(24)6-5-16(18)13-27(21,25)26/h10,12,14,17,19-21,24H,3-9,11,13H2,1-2H3/b15-10+/t14-,17+,19-,20+,21?,22-/m1/s1
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SMILES
[C@@H]1(O)CC2C(S(=O)(=O)CC=2CC1)/C=C1/[C@]2([H])CC[C@@]([C@@](C)([H])C(=O)[H])([H])[C@@]2(C)CCC/1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings4Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
385.47Topological Polar
Surface Area
71.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP5.54Molar
Refractivity
107.50