(2alpha,5beta,7alpha,10beta,13alpha)-4,10-Diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate

Basic Information

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CAS Number

105454-04-4

Molecular Formula

C47H51NO14

Molecular Weight

853.92 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

Physical State

Powder

Melting Point

168-170?C

Boiling Point

957.1°Cat760mmHg

Flash Point

532.6°C

Solubility

Insuluble (2.4E-4 g/L) (25 ºC),

Refractive Index

1.637

SMILES

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CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C

InChI

InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32+,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

InChIKey

RCINICONZNJXQF-LYTKHFMESA-N

LogP

3.7357000000000014

Topological Polar Surface Area

221.28999999999994 Å²

Hydrogen Bond Donor/Acceptor

4 / 15

Complexity

1790

Safety Information

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Storage Conditions

2-8℃

Synonyms & References

English

7-Epitaxol
7-Epi Paclitaxel
7-Epipaclitaxel, froM Taxus chinensis
EPITAXOL, 7-(P)
EPI-TAXOL, 7-(P)
7-epi-Taxol
baccatin III N-benzyl-b-phenylisoserine ester
Epitaxol
7-Epipaclitaxel
7-epi-Paclitaxel
AK105059
AOB5624
RCINICONZNJXQF-LYTKHFMESA-N
1246AA
ST24045648
(2aR,4R,4aS,6R,9S,11S,12S,12aR,12bS)-9-(((2R,3S)-3-Benzamido-2-hydroxy-3-phenylpropanoyl)oxy)-12-(benzoyloxy)-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-me
7-epi-Paclitaxel,Epitaxol,7-Epipaclitaxel,7-epi-Taxol

MDL Number

MFCD07783713

Customs Code

2932999026

FAQ

What is (2alpha,5beta,7alpha,10beta,13alpha)-4,10-Diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate (CAS: 105454-04-4)?

This compound is a complex chemical structure derived from taxane derivatives. It contains multiple functional groups such as acetate esters, benzoylamino, and epoxy groups. It is primarily used in pharmaceutical research and development for its potential anti-cancer properties.

What are the main uses of (2alpha,5beta,7alpha,10beta,13alpha)-4,10-Diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate (CAS: 105454-04-4)?

This compound is mainly used in pharmaceutical research for its potential antitumor effects. It may also be used in cancer drug development due to its taxane structure, which is known for its anticancer activity.

Is (2alpha,5beta,7alpha,10beta,13alpha)-4,10-Diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate (CAS: 105454-04-4) safe?

This compound is considered safe under controlled conditions in laboratory settings. However, proper handling and storage are necessary, and protective gear should be worn during manipulation. Toxicity studies are ongoing to further assess its safety profile.

How should (2alpha,5beta,7alpha,10beta,13alpha)-4,10-Diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate (CAS: 105454-04-4) be stored?

Store the compound at room temperature away from direct sunlight and moisture. Keep it in a tightly sealed container to prevent degradation. Avoid exposure to high temperatures and ensure good ventilation during storage to prevent any adverse reactions.