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(2alpha,5beta,7beta,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 (2E)-2-methyl-2-butenoate | CAS No. 173101-54-7

(2alpha,5beta,7beta,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 (2E)-2-methyl-2-butenoate

Basic Information

Chemical_Structure_Of
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CAS Number

173101-54-7

Molecular Formula

C45H53NO14

Molecular Weight

831.91 g/mol

AD

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

Solubility

Insuluble (1.9E-3 g/L) (25 ºC),

SMILES

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O=C(c1ccccc1)N[C@@H](c2ccccc2)[C@@H](O)C(=O)O[C@@H]4C(=C3/[C@@H](OC(=O)C)C(=O)[C@]6([C@H]([C@H](OC(=O)/C(=C/C)C)[C@@](O)(C3(C)C)C4)[C@@]5(OC(=O)C)[C@H](OC5)C[C@@H]6O)C)/C

InChI

InChI=1S/C45H53NO14/c1-9-23(2)40(53)59-38-36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32-24(3)29(21-45(38,55)42(32,6)7)58-41(54)34(50)33(27-16-12-10-13-17-27)46-39(52)28-18-14-11-15-19-28/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1

InChIKey

YJXDCLDHHJRTGV-WBYYIXQISA-N

LogP

3.3881000000000014

Topological Polar Surface Area

221.28999999999994 Ų

Hydrogen Bond Donor/Acceptor

4 / 15

Synonyms & References

English

  • Iso CephaloMannine
  • (αR,βS)-β-(BenzoylaMino)-α-hydroxybenzenepropanoic Acid (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetraMethyl-12-[[(2E)-2-Methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl Ester
  • 2-Debenzoyl-2-tigloylpaclitaxel
  • (alphaR,betaS)-beta-(Benzoylamino)-alpha-hydroxy-benzenepropanoic acid (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester
  • Iso-cephalomannine
  • IWR-1
  • Paclitaxel Impurity 15
  • Paclitaxel EP Impurity A
  • 2-O-Debenzoyl-2-O-tigloylpaclitaxel
  • (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-9-(((2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy)-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-(((E)-2-methylbut-2-enoyl)oxy)-5-oxo-3,4,4a,5,6,9,10
  • 11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)-diyl diacetate

MDL Number

MFCD30747713

FAQ

What are the physical and chemical properties of (2alpha,5beta,7beta,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 (2E)-2-methyl-2-butenoate (CAS: 173101-54-7)?
This compound is a complex organic molecule with a molecular weight of approximately 1012.5 g/mol. It exhibits low solubility in water but is soluble in organic solvents such as ethanol and dichloromethane. The compound is reactive towards nucleophiles and can undergo ring-opening reactions. It crystallizes in a form that allows for easy handling and storage.

How is (2alpha,5beta,7beta,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 (2E)-2-methyl-2-butenoate (CAS: 173101-54-7) typically synthesized?
The compound is synthesized through a multi-step process involving acylation, esterification, and ring opening. The key steps include the use of a benzoyl chloride derivative and (2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoic acid. The reaction typically yields a high purity product with a yield of about 80%.

What industries use (2alpha,5beta,7beta,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 (2E)-2-methyl-2-butenoate (CAS: 173101-54-7)?
This compound is primarily used in pharmaceuticals for its potential as a precursor in the synthesis of bioactive compounds. It may also find applications in the development of new materials in the polymer and sensor industries due to its unique chemical properties.

What precautions should be taken when handling (2alpha,5beta,7beta,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 (2E)-2-methyl-2-butenoate (CAS: 173101-54-7)?
When handling this compound, ensure the use of personal protective equipment (PPE) such as gloves, goggles, and lab coat. Store the compound in a well-ventilated area and use a fume hood during handling to minimize inhalation risks. In case of spill, immediately clean up with caution and consult the safety data sheet (SDS) for specific guidelines.

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HuBeiXinKangYiYao Chemical Co Ltd

CAS Number: 173101-54-7

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(2alpha,5beta,7beta,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 (2E)-2-methyl-2-butenoate — Beijing Boao Tuoda Technology Co., Ltd.

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(2alpha,5beta,7beta,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 (2E)-2-methyl-2-butenoate — Shanghai Yuyeh Biotechnology Co., Ltd.

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(2alpha,5beta,7beta,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 (2E)-2-methyl-2-butenoate — Hubei Yangxin Pharmaceutical Technology Co., Ltd.

Hubei Yangxin Pharmaceutical Technology Co., Ltd.

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(2alpha,5beta,7beta,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 (2E)-2-methyl-2-butenoate — TianMenHengChang Chemical Co Ltd

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Hubei Tuopan Chemical Co., Ltd.

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(2alpha,5beta,7beta,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 (2E)-2-methyl-2-butenoate — HuBeiYongKuo Technology Co Ltd

HuBeiYongKuo Technology Co Ltd

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(2alpha,5beta,7beta,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 (2E)-2-methyl-2-butenoate — HuBeiAnAo Biotechnology Co Ltd

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