Structure database (LMSD)

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LM IDLMST03020003
Common Name1α-hydroxy-20-oxo-22,23,24,25,26,27-hexanorvitamin D3 / 1α-hydroxy-20-oxo-22,
23,24,25,26,27-hexanorcholecalciferol
Systematic Name(5Z,7E)-(1S,3R)-1,3-dihydroxy-9,10-seco-5,7,10(19)-pregnatrien-20-one
Synonyms-
Exact Mass
330.2195 (neutral)    Calculate m/z:
FormulaC21H30O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0003
PubChem CID9547263
InChIKeyFHZGCRJITJMPKK-KDXKAPNISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H30O3/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/h6-7,17-20,23-24H,1,4-5,8-12H2,2-3H3/b15-6+,16-7-/t17-,18-,19+,20+,21-/m1/s1
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SMILES
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@](C(C)=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
350.59Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP4.29Molar
Refractivity
96.43