CAS 92950-40-8

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Also known as: 92950-40-8, Taxol 2'-acetate, [(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4,12-diacetyloxy-15-[(2r,3s)-2-acetyloxy-3-benzamido-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, Chembl302351, Schembl15381848, Dtxsid001317325

Molecular Formula

C₄₉H₅₃NO₁₅

Molecular Weight

895.9 g/mol

InChI Key

IHVCSECZNFZVKP-XOVTVWCYSA-N

1 2D Structure

CAS 92950-40-8

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)-2-acetyloxy-3-benzamido-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

2.1.2 InChI

InChI=1S/C49H53NO15/c1-26-33(63-45(58)39(62-28(3)52)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(7,34(54)23-35-48(40,25-60-35)65-29(4)53)41(55)38(61-27(2)51)36(26)46(49,5)6/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

2.1.3 InChI Key

IHVCSECZNFZVKP-XOVTVWCYSA-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)OC(=O)C)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)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)OC(=O)C)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Taxol 2'-acetate

2.2.2 Depositor-Supplied Synonyms

1. 92950-40-8

2. Taxol 2'-acetate

3. [(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4,12-diacetyloxy-15-[(2r,3s)-2-acetyloxy-3-benzamido-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

4. Chembl302351

5. Schembl15381848

6. Dtxsid001317325

7. Benzenepropanoic Acid, Alpha-(acetyloxy)-beta-(benzoylamino)-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1h-cyclodeca(3,4)benz(1,2-b)oxet-9-yl Ester, (2ar

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₄₉H₅₃NO₁₅
Molecular Weight	895.9 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	16
Exact Mass	895.34151998 g/mol
Monoisotopic Mass	895.34151998 g/mol
Topological Polar Surface Area	227 Å²
Heavy Atom Count	65
Formal Charge	0
Complexity	1910
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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