2,16,20-TRIHYDROXY-9,10,14-TRIMETHYL-1,11,22-TRIOXO-4,9-CYCLO-9,10-SECOCHOLESTA-2,5-DIEN-25-YL ACETATE

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID60951589

Structure

InChI Key XZBVNQWNPRMHRH-OKKKKJPTSA-N
Smiles CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O)O
InChI
InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,14,19,21-22,25,34-35,39H,11-13,15-16H2,1-9H3/t19?,21-,22?,25+,29+,30-,31+,32?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H46O8
Molecular Weight 558.32
AlogP 4.41
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 138.2
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 28973-67-3
NORMAN SUSDAT
PubChem 3084499
ChemSpider 2341551.0
CONTENTS