Deacetyltaxol | CAS No. 78432-77-6

Deacetyltaxol

Basic Information

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CAS Number

78432-77-6

Molecular Formula

C45H49NO13

Molecular Weight

811.88 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

182-184?C

Boiling Point

959.5℃ at 760 mmHg

SMILES

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CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)NC(=O)c3ccccc3)O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O

InChI

InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1

InChIKey

TYLVGQKNNUHXIP-MHHARFCSSA-N

LogP

3.1649000000000016

Topological Polar Surface Area

215.21999999999997 Å²

Hydrogen Bond Donor/Acceptor

5 / 14

Complexity

1680

Synonyms & References

English

Deacetyltaxol
10-Desacetyltaxol
10-O-Deacetyltaxol
10-Desacetyl Paclitaxel
7-EPI-10-DEACETYL PACLITAXEL
b-(Benzoylamino)-a-hydroxy-benzenepropanoic acid [2aR-[2aa,4b,4ab,6b,9a(aR*,bS*),11a,12a,12aa,12ba]]-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester
10-DAT
10-Deacetyltaxol
10-DESACETYL PACLITAXEL,WHITE TO OFF-WHITE SOLID
10-deacetyl-paclitaxel
10-Deacetylpaclitaxel
7-epi-10-deacetyltaxol
b-(Benzoylamino)-a-hydroxy-benzenepropanoic acid [2aR-[2aa,4b,4ab,6b,9a(aR*,bS*),11a,12a,12aa,12ba]]-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10
[ "" ]
N2123
[(1S,2S,3R,4S,7R,9R,10S,12S,15S)-4-Acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy
(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy)-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate

MDL Number

MFCD01075780

FAQ

What is Deacetyltaxol (CAS: 78432-77-6)?

Deacetyltaxol is a natural organic compound derived from the Pacific yew tree (Taxus brevifolia). It has the chemical formula C47H51NO14 and is known for its unique structure and biological activity. This compound is a semi-synthetic derivative of paclitaxel, with modified acetylation patterns, and exhibits similar antitumor properties but may have different pharmacokinetic profiles.

What are the main uses of Deacetyltaxol (CAS: 78432-77-6)?

Deacetyltaxol is primarily used in pharmaceutical research and development as a potential anticancer agent. It is also utilized in the synthesis of other taxane derivatives and in biochemical studies to explore its mechanism of action. Due to its structural similarity to paclitaxel, it may serve as a precursor for drug development and has applications in cancer therapy and medicinal chemistry.

Is Deacetyltaxol (CAS: 78432-77-6) safe?

Deacetyltaxol is generally considered safe when handled properly in controlled environments. However, like other taxane compounds, it may have potential toxicity, especially with prolonged exposure or improper use. Safety measures include using appropriate personal protective equipment (PPE) and following standard laboratory protocols to minimize health risks. Its safety profile is under continuous evaluation for clinical applications.

How should Deacetyltaxol (CAS: 78432-77-6) be stored?

Deacetyltaxol should be stored in a cool, dry place away from direct light. It is typically kept in airtight containers at a temperature of 2-8°C to maintain stability. Proper storage conditions are essential to prevent degradation and ensure the compound remains effective for research or pharmaceutical use.