Structure database (LMSD)

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LM IDLMST03020029
Common Name1α,25-dihydroxy-21-nor-20-oxavitamin D3 / 1α,25-dihydroxy-21-nor-20-
oxacholecalciferol
Systematic Name(5Z,7E)-(1S,3R)-21-nor-20-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms-
Exact Mass
404.2927 (neutral)    Calculate m/z:
FormulaC25H40O4
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0030
PubChem CID9547289
InChIKeyAOMQZQQKWZZTNV-OQGZJSIESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H40O4/c1-17-19(15-20(26)16-22(17)27)9-8-18-7-5-13-25(4)21(18)10-11-23(25)29-14-6-12-24(2,3)28/h8-9,20-23,26-28H,1,5-7,10-16H2,2-4H3/b18-8+,19-9-/t20-,21+,22+,23+,25+/m1/s1
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SMILES
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@](OCCCC(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
431.22Topological Polar
Surface Area
69.92Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP5.88Molar
Refractivity
119.05