Shanghai Daishang Chemical

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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CAS Number

196404-55-4

End Use API

Paclitaxel

About the Company

Shanghai Daishang Chemical Co., Ltd. established in January 2005, sticking to the guiding principle "Tech...

Shanghai Daishang Chemical Co., Ltd. established in January 2005, sticking to the guiding principle "Technical innovation, Quality Orientation", we practice best of technology innovation, optimized management and robust service system for our customers. Daishang Chem is specialized in the researching, manufacturing, sales and marketing of API & Its Intermediates as well as other Fine Chemicals, taking great advantages of professional and proficient staff, based on three chemical manufacturing sites and one GMP manufacturing workshops in Liaoning, Henan and Zhejiang provinces, and one R&D laboratory in Zhangjiang Hi-tech Park.

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