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

CAS: 92950-39-5 Cat. No.: A333645 Peso molecular: 895.94 Número EC: 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

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Propiedades del producto

• pKa: pKa: 11.9 (Predicted)

Nombres e identificadores

• Pubchem Sid: 504756968
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756968
• Sonrisas canónicas: 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
• Isómeros SMILES: 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
    • Clase Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

MCF7 (126967 Activities)

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KB (17409 Activities)

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Objetivos asociados (no humanos)

P388 (20296 Activities)

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J774.2 (197 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in chloroform, and ethyl acetate.
• Índice de refracción: n20D1.62 (Predicted)
• Punto de ebullición (°C): 956.42° C at 760 mmHg (Predicted)
• Punto de fusión (°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