10-deacetyl-13-oxobaccatin III

Basic Information

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CAS Number

92950-42-0

Molecular Formula

C29H34O10

Molecular Weight

542.58 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

SMILES

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CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1=O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O

InChI

InChI=1S/C29H34O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,18-19,21-22,24,32-33,36H,11-13H2,1-5H3/t18-,19+,21+,22-,24-,27+,28-,29+/m0/s1

InChIKey

WMZBAMYUOYXRSF-RIFKXWPOSA-N

LogP

1.2899999999999998

Topological Polar Surface Area

156.66 Å²

Hydrogen Bond Donor/Acceptor

3 / 10

Complexity

1130

Synonyms & References

English

13-Oxo-10-deacetyl Baccatin III
10-Deacetyl-13-oxobaccatin III
13-Oxo-10-deacetyl B
(2aR,4S,4aS,6R,11S,12S,12aR,12bS)-12b-(Acetyloxy)-12-(benzoyloxy)-2a,4,4a,10,11,12,12a,12b-octahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-5,9(3H,6H)-dione (ACI)
7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-5,9(3H,6H)-dione, 12b-(acetyloxy)-12-(benzoyloxy)-2a,4,4a,10,11,12,12a,12b-octahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-, [2aR-(2aα,4β,4aβ,6β,11α,12α,12aα,12bα)]- (ZCI)
DTXSID80570271
CS-0855315
CHEMBL510651
HY-W778562
[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
10-Deacetyl-13-Oxo-Baccatin III
92950-42-0
10-deacetyl-13-oxobaccatin III
(2aR,4S,4aS,6R,11S,12S,12aR,12bS)-12b-(Acetyloxy)-12-(benzoyloxy)-2a,4,4a,10,11,12,12a,12b-octahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-5,9(3H,6H)-dione; 10-Deacetyl-13-oxobaccatin III;
DA-59862
(5beta,7beta,10beta)-4-(Acetyloxy)-1,7,10-trihydroxy-9,13-dioxo-5,20-epoxytax-11-en-2-yl benzoate

FAQ

What is 10-deacetyl-13-oxobaccatin III (CAS: 92950-42-0)?

10-deacetyl-13-oxobaccatin III is a semi-synthetic compound derived from taxane alkaloids. It is characterized by its unique chemical structure and is known for its potent anti-cancer properties. This compound has a molecular formula of C32H45NO8 and is water-insoluble.

What are the main uses of 10-deacetyl-13-oxobaccatin III (CAS: 92950-42-0)?

10-deacetyl-13-oxobaccatin III is primarily used in the pharmaceutical industry as an intermediate for the synthesis of taxane derivatives, particularly paclitaxel. It is also used in research for studying taxane biology and developing new anti-cancer drugs.

Is 10-deacetyl-13-oxobaccatin III (CAS: 92950-42-0) safe?

10-deacetyl-13-oxobaccatin III is generally considered safe when used under professional guidance and appropriate safety measures are taken. However, it should be handled with care due to its potential to cause skin irritation and respiratory issues. Protective gloves, goggles, and masks are recommended during handling.

How should 10-deacetyl-13-oxobaccatin III (CAS: 92950-42-0) be stored?

10-deacetyl-13-oxobaccatin III should be stored in a cool, dry place away from direct sunlight. Protect the compound from moisture and maintain a temperature below 25°C. Storage in airtight containers is essential to prevent degradation and to preserve its stability and potency.