Structure database (LMSD)

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LM IDLMPK12070003
Common NameOrientanol C
Systematic Name-
Synonyms-
Exact Mass
422.1729 (neutral)    Calculate m/z:
FormulaC25H26O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID42607512
InChIKeyMWXSRUJUWMLCJD-RPBOFIJWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H26O6/c1-14(2)5-6-16-19(26)8-7-17-22(16)31-25(28)18-11-15-9-10-23(3,
4)30-20(15)12-21(18)29-13-24(17,25)27/h5,7-12,26-28H,6,13H2,1-4H3/t24-,25+/m1/s1
SMILESC12OC(C)(C)C=CC=1C=C1[C@]3(O)OC4C(C/C=C(\C)/C)=C(O)C=CC=4[C@]3(O)COC1=C2
StatusActive
ReferencesPhytochemistry. 1998, 47, 475-477
Calculated physicochemical properties (?):
 Heavy Atoms31Rings5Aromatic Rings2Rotatable Bonds2
 van der Waals
Molecular Volume
389.08Topological Polar
Surface Area
94.59Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP4.47Molar
Refractivity
116.34