12-Demethylneocaesalpin F

CAS	1228964-10-0
Synonyms	(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-5-(Benzoyloxy)-2,3,4,4a,5,6,6a,7,10a,11,11a,11b-dodecahydro-4a,6,10a-trihydroxy-4,4,7,11b-tetramethylphenanthro[3,2-b]furan-9(1H)-one
IUPAC Name	[(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] benzoate
Molecular Weight	470.55
Molecular Formula	C27H34O7
Canonical SMILES	C[C@@H]1[C@H]2[C@H](C[C@@]3(C1=CC(=O)O3)O)[C@]4(CCCC([C@@]4([C@@H]([C@@H]2O)OC(=O)C5=CC=CC=C5)O)(C)C)C
InChI	InChI=1S/C27H34O7/c1-15-17-13-19(28)34-26(17,31)14-18-20(15)21(29)22(33-23(30)16-9-6-5-7-10-16)27(32)24(2,3)11-8-12-25(18,27)4/h5-7,9-10,13,15,18,20-22,29,31-32H,8,11-12,14H2,1-4H3/t15-,18-,20-,21+,22+,25+,26+,27+/m0/s1
InChI Key	VHLRSKHOMKTLFY-WKAYIHASSA-N
Melting Point	159-161 °C
Purity	98%
Appearance	Solid