Baccatin III

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

CAS: 27548-93-2

Molecular Formula	`C31H38O11`
Molecular Weight	586.6 g/mol
LogP	1.2
Topological Polar Surface Area	166.0 A2
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	11
Rotatable Bonds	7
Exact Mass	586.2414
Heavy Atoms	42
Complexity	1200.0

Chemical Identifiers

CAS Number	27548-93-2
SMILES	`CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C`
InChIKey	`OVMSOCFBDVBLFW-VHLOTGQHSA-N`

📖 Product Overview

Baccatin III (CAS: 27548-93-2) is a chemical compound with molecular formula C31H38O11 and molecular weight 586.6 g/mol. Its IUPAC systematic name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate. LogP 1.2 Topological Polar Surface Area 166.0 A2 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 11 Rotatable Bonds 7 Exact Mass 586.2414 Heavy Atoms 42 Complexity 1200.0 InChI Key: OVMSOCFBDVBLFW-VHLOTGQHSA-N. SMILES: CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C.

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