Structure database (LMSD)

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LM IDLMST01160022
Common NameExodeconolide E
Systematic Name16α-acetoxy-7α-hydroxy-24,25-epoxy-1-oxowitha-2,5-dien-26,22-olide
Synonyms-
Exact Mass
512.2774 (neutral)    Calculate m/z:
FormulaC30H40O7
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassWithanolides and derivatives [ST0116]
AbbrevST 30:7;O7
PubChem CID-
InChIKeyXSCVNOMBPPHGJM-UKNYXUSTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H40O7/c1-15(22-14-28(4)30(6,37-28)26(34)36-22)25-21(35-16(2)31)13-19-24-18(10-11-27(19,25)3)29(5)17(12-20(24)32)8-7-9-23(29)33/h7,9,12,15,18-22,24-25,32H,8,10-11,13-14H2,1-6H3/t15-,18+,19+,20-,21-,22-,24-,25+,27+,28+,29+,30-/m1/s1
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SMILES
[C@]12([C@H](O)C=C3CC=CC(=O)[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])[C@H]3C[C@@]4(O[C@]4(C)C(=O)O3)C)[C@H](OC(=O)C)C[C@@]21[H])[H]
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StatusActive
ReferencesWithanolides from the genus Exodeconus (Solanaceae). Chemotaxonomical considerations
Steroids 2020
DOI: 10.1016/j.steroids.2020.108700
PMID: 32712169
Calculated physicochemical properties (?):
 Heavy Atoms37Rings6Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
501.73Topological Polar
Surface Area
104.50Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
7
 logP5.35Molar
Refractivity
136.55