Structure database (LMSD)

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LM IDLMST03010057
Common Name3-epidihydrotachysterol2 / (5E)-(10S)-10,19-dihydro-3-epivitamin D2 / (5E)-
(10S)-10,19-dihydro-3-epiergocalciferol
Systematic Name(5E,7E,22E)-(3R,10S)-9,10-seco-5,7,22-ergostatrien-3-ol
Synonyms-
Exact Mass
398.3549 (neutral)    Calculate m/z:
FormulaC28H46O
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
LIPIDBANK IDVVD0414
PubChem CID9547257
InChIKeyILYCWAKSDCYMBB-GNSBYEHMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25+,26+,27-,28+/m0/s1
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SMILES
[C@H]1(O)C/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/[C@H](C)C(C)C)([H])[C@@]3(C)CCC\2)/[C@@H](C)CC1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings3Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
456.75Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.01Molar
Refractivity
126.18