2,3,23-TRIHYDROXY-29-METHOXY-11,29-DIOXOOLEAN-12-EN-28-OIC ACID (ESCULENTAGENIN)

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID80930750

Structure

InChI Key UDGHUYMQCJZOHS-BUPAAZKASA-N
Smiles C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)OC
InChI
InChI=1S/C31H46O8/c1-26(25(38)39-6)9-11-31(24(36)37)12-10-29(4)17(18(31)14-26)13-19(33)22-27(2)15-20(34)23(35)28(3,16-32)21(27)7-8-30(22,29)5/h13,18,20-23,32,34-35H,7-12,14-16H2,1-6H3,(H,36,37)/t18-,20+,21?,22-,23+,26-,27+,28+,29-,30-,31+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H46O8
Molecular Weight 546.32
AlogP 3.51
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 141.36
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 140231-40-9
NORMAN SUSDAT
PubChem 132278
ChemSpider 116822.0
CONTENTS