Structure database (LMSD)

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LM IDLMST03020031
Common Name1α-hydroxy-24-methylsulfonyl-25,26,27-trinorvitamin D3 / 1α-hydroxy-24-
methylsulfonyl-25,26,27-trinorcholecalciferol
Systematic Name(5Z,7E)-(1S,3R)-24-methylsulfonyl-9,10-seco-5,7,10(19)-cholatriene-1,3-diol
Synonyms-
Exact Mass
436.2647 (neutral)    Calculate m/z:
FormulaC25H40O4S
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0032
PubChem CID9547291
InChIKeyIRUYUHAKUCMYEC-COOBJOAZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H40O4S/c1-17(7-6-14-30(4,28)29)22-11-12-23-19(8-5-13-25(22,23)3)9-10
-20-15-21(26)16-24(27)18(20)2/h9-10,17,21-24,26-27H,2,5-8,11-16H2,1,3-4H3/b19-9+
,20-10-/t17-,21-,22-,23+,24+,25-/m1/s1
SMILES[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCS(=O)(=O)C)([H])[C@@
]3(C)CCC\2)/C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
449.73Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP6.53Molar
Refractivity
124.39