Structure database (LMSD)

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LM IDLMST01160020
Common NameWithanolide D
Systematic Name(3aS,5aR,9bR)-5a,9-dimethyl-3-methylene-4,5,6,7,8,9b-hexahydro-3aH-
benzo[g]benzofuran-2-one
Synonymswithanolide; AC1L4PUZ; CHEBI:10041
Exact Mass
470.2668 (neutral)    Calculate m/z:
FormulaC28H38O6
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassWithanolides and derivatives [ST0116]
PubChem CID118701104
KEGG IDC08842
InChIKeySASUFNRGCZMRFD-MTHRWJJSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-
23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10
-13H2,1-5H3/t16?,17-,18-,19-,21-,22?,23+,25-,26-,27+,28+/m0/s1
SMILESO1[C@]2([H])CC3[C@]4([H])CC[C@]([H])([C@](C)(C5CC(C)=C(C)C(=O)O5)O)[C@@]4(C)CC[C
@]3([H])[C@]3(C(C=C[C@@H]([C@]132)O)=O)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings6Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
460.98Topological Polar
Surface Area
98.43Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP4.93Molar
Refractivity
127.07