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Baccatine Iii

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Baccatine III / CAS : 27548-93-2

Appearance White to grayish white powder UN 1544
HS 2932999025 DG Class 6.1
Synonyms Baccatin Iii; (1S)-4α,10β-Bis(Acetoxy)-2α-(Benzoyloxy)-5β,20-Epoxy-1,7β,13α-Trihydroxytaxa-11-Ene-9-One; (2Ar)-6α,12Bβ-Bisacetoxy-12β-(Benzoyloxy)-1,2Aβ,3,4,4A,6,9,10,11,12,12Aβ,12B-Dodecahydro-4α,9β,11β-Trihydroxy-4Aα,8,13,13-Tetramethyl-7,11-Methano-5H-Cyclodeca[3,4]Benzo[1,2-B]Oxete-5-One; 6α,12Bβ-Diacetoxy-12β-Benzoyloxy-1,2Aβ,3,4,4A,6,9,10,11,12,12Aβ,12B-Dodecahydro-4α,9β,11β-Trihydroxy-4Aα,8,13,13-Tetramethyl-7,11α-Methano-5H-Cyclodeca[3,4]Benzo[1,2-B]Oxete-5-One; Baccatin Ⅲ
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Properties

Summary

Formula
C31H38O11
Molecular Mass
586.62700
Exact Mass
586.24100
PSA
165.89000
Logp
1.65260
IUPAC
[(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
SMILES
CC1=C2[CH](C(=O)[C]3([CH](C[CH]4[C]([CH]3[CH]([C](C2(C)C)(C[CH]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C

Attribute classification

Matter Classification
organic
Category
Plant and Other Extracts > Plant Extracts
API & Intermediate > Antineoplastic Agents

Chemical and Physical Properties

Melting Point
229-234 °C
Density
1.38 g/cm3
Boiling Point
713.6ºC at 760 mmHg
Flash Point
226.9ºC
Appearance
White to grayish white powder

Export information

HS Code
2932999025
Export Rebate
13%
UN No.
1544
DG-Class
6.1
Risk Code
R45
Safety Label
T

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