7-Acetyl Paclitaxel - ≥97% , CAS No.92950-39-5

CAS: 92950-39-5 Cat. No.: A333645 Fórmula: C₄₉H₅₃NO₁₅ Peso molecular: 895.94 Número CE: 891-670-0 PubChem CID: 124950

GRADE & PURITY ≥97%

Synonyms

7-Acetyl taxol | 7-Acetyltaxol | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate | 7-Acet

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

7-Acetyl taxol | 7-Acetyltaxol | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate | 7-Acet

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥97%

Propriedades do produto

pKa

pKa: 11.9 (Predicted)

Nomes e identificadores

Pubchem Sid

504756968

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504756968

Sorrisos canónicos

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C

IUPAC Name

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

InChIKey

QHVFIEKTXYELRR-XOVTVWCYSA-N

INCHI

1S/C49H53NO15/c1-26-33(63-45(58)38(54)37(30-17-11-8-12-18-30)50-43(56)31-19-13-9-14-20-31)24-49(59)42(64-44(57)32-21-15-10-16-22-32)40-47(7,41(55)39(62-28(3)52)36(26)46(49,5)6)34(61-27(2)51)23-35-48(40,25-60-35)65-29(4)53/h8-22,33-35,37-40,42,54,59H,23-25H2,1-7H3,(H,50,56)/t33-,34-,35+,37-,38+,39+,40-,42-,47+,48-,49+/m0/s1

SMILES isoméricas

CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C

PubChem CID

124950

Peso molecular

895.94

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Taxanes and derivatives
• Alternative Parents: Pentacarboxylic acids and derivatives N-benzylbenzamides Beta amino acids and derivatives Benzoic acid esters Benzoyl derivatives Alpha-acyloxy ketones Fatty acid esters Monosaccharides Tertiary alcohols Secondary carboxylic acid amides Secondary alcohols Oxetanes Carboxylic acid esters Ketones Dialkyl ethers Oxacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Taxane diterpenoid - N-benzylbenzamide - Pentacarboxylic acid or derivatives - Beta amino acid or derivatives - Benzoate ester - Benzamide - Benzoic acid or derivatives - Benzoyl - Fatty acid ester - Alpha-acyloxy ketone - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Monosaccharide - Tertiary alcohol - Carboxamide group - Carboxylic acid ester - Ketone - Secondary carboxylic acid amide - Oxetane - Secondary alcohol - Organoheterocyclic compound - Ether - Dialkyl ether - Carboxylic acid derivative - Oxacycle - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] propellane ring system.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Alvos associados (humanos)

MCF7 (126967 Activities)

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KB (17409 Activities)

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Alvos associados (não humanos)

P388 (20296 Activities)

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J774.2 (197 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in chloroform, and ethyl acetate.
• Índice de refração: n20D1.62 (Predicted)
• Ponto de ebulição (°C): 956.42° C at 760 mmHg (Predicted)
• Ponto de fusão (°C): 190-195° C
• Peso molecular: 895.900 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 16
• Exact Mass: 895.342 Da
• Monoisotopic Mass: 895.342 Da
• Topological Polar Surface Area: 227.000 Ų
• Heavy Atom Count: 65
• Formal Charge: 0
• Complexity: 1910.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 92950-39-5, the molecular formula is C49H53NO15, and the molecular weight is 895.94 g/mol. InChIKey QHVFIEKTXYELRR-XOVTVWCYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.