Structure database (LMSD)

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LM IDLMST01160023
Common NameExodeconolide F
Systematic Name14,15-dihydroxy-1-oxowitha-2,5,24-trien-26,22-olide
Synonyms-
Exact Mass
454.2719 (neutral)    Calculate m/z:
FormulaC28H38O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassWithanolides and derivatives [ST0116]
AbbrevST 28:6;O5
PubChem CID-
InChIKeyJPXKTHKROZWEPM-JWPPCCPWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H38O5/c1-15-13-22(33-25(31)16(15)2)17(3)21-14-24(30)28(32)20-10-9-18-7-6-8-23(29)27(18,5)19(20)11-12-26(21,28)4/h6,8-9,17,19-22,24,30,32H,7,10-14H2,1-5H3/t17?,19-,20+,21+,22?,24?,26+,27-,28?/m0/s1
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SMILES
[C@]12(CC=C3CC=CC(=O)[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])(C(C)C3CC(C)=C(C)C(=O)O3)CC(O)C21O)[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 Atoms33Rings5Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
461.91Topological Polar
Surface Area
85.90Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP5.14Molar
Refractivity
126.53