Structure database (LMSD)

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LM IDLMST03020006
Common Name(20S)-1α,20-dihydroxy-22,23,24,25,26,27-hexanorvitamin D3 / (20S)-1α,20-
dihydroxy-22,23,24,25,26,27-hexanorcholecalciferol
Systematic Name(5Z,7E)-(1S,3R,20S)-9,10-seco-5,7,10(19)-pregnatriene-1,3,20-triol
Synonyms-
Exact Mass
332.2351 (neutral)    Calculate m/z:
FormulaC21H32O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0007
PubChem CID9547266
InChIKeyCXIVGZGQIJYTJJ-ASKVEJKVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H32O3/c1-13-16(11-17(23)12-20(13)24)7-6-15-5-4-10-21(3)18(14(2)22)8-9-19(15)21/h6-7,14,17-20,22-24H,1,4-5,8-12H2,2-3H3/b15-6+,16-7-/t14-,17+,18+,19-,20-,21+/m0/s1
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SMILES
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])O)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings3Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
353.23Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP4.37Molar
Refractivity
97.94