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Chemical structure of Baccatin III

GC42894

Baccatin III

Also known as [(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

Baccatin III is a polycyclic diterpene originally isolated from the yew tree (Taxus) that is a precursor of paclitaxel

ChemicalCAS27548-93-2MW586.6FormulaC31H38O11
CAS number
27548-93-2
Molecular weight
586.6
Formula
C31H38O11
Solubility
DMF： 20 mg/ml,DMSO： 20 mg/ml
InChIKey
OVMSOCFBDVBLFW-VHLOTGQHSA-N
Catalogue number
GC42894
Brand
GLPBIO
Computed properties PubChem CID 65366 · XLogP 1.2 · TPSA 166 Ų · H-bond donors 3
XLogP
1.2
TPSA
166 Ų
H-bond donors
3
H-bond acceptors
11
Rotatable bonds
7
Heavy atoms
42

SMILES CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C

Computed descriptors from PubChem (CID 65366), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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