CAS 114915-17-2

Chemistry, 1 End Use API, 16 Related Intermediates

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Also known as: 114915-17-2, 7-(2,2,2-trichloroethyloxycarbonyl)taxol, (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-9-(((2r,3s)-3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy)-12-(benzoyloxy)-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4-(((2,2,2-trichloroethoxy)carbonyl)oxy)-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, Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4-[[(2,2,2-trichloroethoxy)carbonyl]oxy]-7,11-methano-1h-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphar,betas)-, Ex-a3598, [(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4,12-diacetyloxy-15-[(2r,3s)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Molecular Formula

C₅₀H₅₂Cl₃NO₁₆

Molecular Weight

1029.3 g/mol

InChI Key

ARZHVJDHKCYODM-MUQZGBOESA-N

1 2D Structure

CAS 114915-17-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C50H52Cl3NO16/c1-26-32(67-44(61)37(57)36(29-16-10-7-11-17-29)54-42(59)30-18-12-8-13-19-30)23-49(63)41(69-43(60)31-20-14-9-15-21-31)39-47(6,40(58)38(66-27(2)55)35(26)46(49,4)5)33(68-45(62)65-25-50(51,52)53)22-34-48(39,24-64-34)70-28(3)56/h7-21,32-34,36-39,41,57,63H,22-25H2,1-6H3,(H,54,59)/t32-,33-,34+,36-,37+,38+,39-,41-,47+,48-,49+/m0/s1

2.1.3 InChI Key

ARZHVJDHKCYODM-MUQZGBOESA-N

2.1.4 Canonical SMILES

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)OCC(Cl)(Cl)Cl)C)OC(=O)C

2.1.5 Isomeric 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)OCC(Cl)(Cl)Cl)C)OC(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 114915-17-2

2. 7-(2,2,2-trichloroethyloxycarbonyl)taxol

3. (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-9-(((2r,3s)-3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy)-12-(benzoyloxy)-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4-(((2,2,2-trichloroethoxy)carbonyl)oxy)-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

4. Benzenepropanoic Acid, Beta-(benzoylamino)-alpha-hydroxy-, (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4-[[(2,2,2-trichloroethoxy)carbonyl]oxy]-7,11-methano-1h-cyclodeca[3,4]benz[1,2-b]oxet-9-yl Ester, (alphar,betas)-

5. Ex-a3598

6. [(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4,12-diacetyloxy-15-[(2r,3s)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] Benzoate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₅₀H₅₂Cl₃NO₁₆
Molecular Weight	1029.3 g/mol
XLogP3	5.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	18
Exact Mass	1027.235168 g/mol
Monoisotopic Mass	1027.235168 g/mol
Topological Polar Surface Area	237 Å²
Heavy Atom Count	70
Formal Charge	0
Complexity	2060
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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Paclitaxel

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CAS Number

114915-17-2

Intermediate Name

7-Troc-Paclitaxel

About the Company

Fujian South Pharmaceutical Co., Ltd. (Southern Pharmaceutical) was established in September 2001 and is ...

Fujian South Pharmaceutical Co., Ltd. (Southern Pharmaceutical) was established in September 2001 and is located in Mingxi County, Fujian Province. After 16 years of development, Nanfang Pharmaceutical has grown into a major domestic manufacturer of anti-tumor raw materials and intermediates, and has expanded to non-anti-tumor drugs. Using the company's accumulated rich experience and first-class technology in plant extraction, the company's product line has been expanded to the field of plant-derived products.

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