Structure database (LMSD)

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LM IDLMST03020036
Common Name(17Z)-1α,25-dihydroxy-17,20-didehydro-21-norvitamin D3 / (17Z)-1α,25-dihydroxy-
17,20-didehydro-21-norcholecalciferol
Systematic Name(5Z,7E,17Z)-(1S,3R)-21-nor-9,10-seco-5,7,10(19),17-cholestatetraene-1,3,25-
triol
Synonyms-
Exact Mass
400.2977 (neutral)    Calculate m/z:
FormulaC26H40O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0038
PubChem CID9547296
InChIKeyWAQLIOVKGGWXKO-HYSHXFDISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H40O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h9-11,22-24,27-29H,1,5-8,12-17H2,2-4H3/b19-10+,20-11-,21-9-/t22-,23+,24+,26-/m1/s1
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SMILES
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC/C(=C/CCCC(O)(C)C)/[C@@]3(C)CCC\2)/C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
437.09Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP6.24Molar
Refractivity
121.00