Structure database (LMSD)

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LM IDLMST03020002
Common Name20-oxo-22,23,24,25,26,27-hexanorvitamin D3 / 20-oxo-22,23,24,25,26,27-
hexanorcholecalciferol
Systematic Name(5Z,7E)-(3S)-3-dihydroxy-9,10-seco-5,7,10(19)-pregnatrien-20-one
Synonyms-
Exact Mass
314.2246 (neutral)    Calculate m/z:
FormulaC21H30O2
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0002
PubChem CID9547262
InChIKeyPXXHJWCVGKGOFV-HTZBDNEZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H30O2/c1-14-6-9-18(23)13-17(14)8-7-16-5-4-12-21(3)19(15(2)22)10-11-20(16)21/h7-8,18-20,23H,1,4-6,9-13H2,2-3H3/b16-7+,17-8-/t18-,19+,20-,21+/m0/s1
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SMILES
C1C(=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 Atoms23Rings3Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
341.80Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.03Molar
Refractivity
94.53