3-Epi-Isocucurbitacin B

CAS	89647-62-1
Synonyms	(1R,4R,9beta,16alpha,23E)-1,16,20-trihydroxy-9,10,14-trimethyl-2,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate
IUPAC Name	[(E)-6-(3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Molecular Weight	558.71
Molecular Formula	C32H46O8
Canonical SMILES	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(=O)C(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/h10,12-13,19,21-22,25-26,35,38-39H,11,14-16H2,1-9H3/b13-12+
InChI Key	WTBZNVRBNJWSPF-OUKQBFOZSA-N
Boiling Point	702.5±60.0 °C
Melting Point	95 °C
Purity	98%
Density	1.23±0.1 g/ml
Appearance	Solid