Paclitaxel C , CAS No.153415-45-3

CAS: 153415-45-3 Cat. No.: P353638 Fórmula: C₄₆H₅₇NO₁₄ Peso molecular: 847.94 Número CE: 630-574-3 PubChem CID: 9962663

Synonyms

AKOS040762410 | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate | DTXSID00433334 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Paclitaxel C is a Paclitaxel related compound. Paclitaxel analogs have been tested for tubulin assembly and cytotoxicity, and have shown to retain potency similar to Paclitaxel.

Especificações

Sinónimos

AKOS040762410 | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate | DTXSID00433334 |

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.

Nomes e identificadores

Sorrisos canónicos

CCCCCC(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O

IUPAC Name

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

InChIKey

BEHTXUBGUDGCNQ-IEAAAIHOSA-N

INCHI

1S/C46H57NO14/c1-8-9-12-21-33(51)47-35(28-17-13-10-14-18-28)36(52)42(55)59-30-23-46(56)40(60-41(54)29-19-15-11-16-20-29)38-44(7,31(50)22-32-45(38,24-57-32)61-27(4)49)39(53)37(58-26(3)48)34(25(30)2)43(46,5)6/h10-11,13-20,30-32,35-38,40,50,52,56H,8-9,12,21-24H2,1-7H3,(H,47,51)/t30-,31-,32+,35-,36+,37+,38-,40-,44+,45-,46+/m0/s1

SMILES isoméricas

CCCCCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O

PubChem CID

9962663

Peso molecular

847.94

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: Tetracarboxylic acids and derivatives Beta amino acids and derivatives Benzoic acid esters Benzoyl derivatives Alpha-acyloxy ketones Fatty acid esters Monosaccharides N-acyl amines Tertiary alcohols Secondary carboxylic acid amides Secondary alcohols Oxetanes Carboxylic acid esters Cyclic alcohols and derivatives Ketones Dialkyl ethers Oxacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Taxane diterpenoid - Tetracarboxylic acid or derivatives - Beta amino acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Fatty acid ester - Alpha-acyloxy ketone - Monocyclic benzene moiety - Fatty amide - Monosaccharide - N-acyl-amine - Fatty acyl - Benzenoid - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Oxetane - Ketone - Ether - Dialkyl ether - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Alcohol - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - 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)

COLO 205 (50209 Activities)

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OVCAR-3 (48710 Activities)

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NCI-H460 (60772 Activities)

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KB (17409 Activities)

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HOP-62 (47048 Activities)

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SNB-75 (44215 Activities)

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SF-539 (44845 Activities)

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DMS-114 (15429 Activities)

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Alvos associados (não humanos)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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P388 (20296 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Ponto de ebulição (°C): ~932.3° C at 760 (Predicted)
• Peso molecular: 847.900 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 17
• Exact Mass: 847.378 Da
• Monoisotopic Mass: 847.378 Da
• Topological Polar Surface Area: 221.000 Ų
• Heavy Atom Count: 61
• Formal Charge: 0
• Complexity: 1730.000
• 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