13-Acetyl-9-dihydrobaccatin III

Catalog	BBC142203654
CAS	142203-65-4
Structure
Synonyms	9-Dideacetyl baccatin VI
IUPAC Name	[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular Weight	630.68
Molecular Formula	C33H42O12
Canonical SMILES	CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)OC(=O)C
InChI	InChI=1S/C33H42O12/c1-16-21(42-17(2)34)14-33(40)28(44-29(39)20-11-9-8-10-12-20)26-31(7,22(37)13-23-32(26,15-41-23)45-19(4)36)27(38)25(43-18(3)35)24(16)30(33,5)6/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23+,25+,26-,27-,28-,31+,32-,33+/m0/s1
InChI Key	WPPPFZJNKLMYBW-FAEUQDRCSA-N
Boiling Point	704.5±60.0 °C
Melting Point	171-175 °C
Purity	98%
Density	1.36±0.1 g/ml
Appearance	Solid
pKa	12.61±0.70