(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12,15-tris({[(2,2,2-trichloroethoxy)carbonyl]oxy})-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate

• ChemBase ID: 178939
• Molecular Formular: C38H39Cl9O16
• Molecular Mass: 1070.78366
• Monoisotopic Mass: 1065.94348429
• SMILES: C1(=C2C([C@@](C[C@@H]1OC(=O)OCC(Cl)(Cl)Cl)([C@H]([C@H]1[C@](C(=O)[C@@H]2OC(=O)OCC(Cl)(Cl)Cl)([C@H](C[C@@H]2[C@]1(CO2)OC(=O)C)OC(=O)OCC(Cl)(Cl)Cl)C)OC(=O)c1ccccc1)O)(C)C)C
• Canonical SMILES: O=C(O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)OCC(Cl)(Cl)Cl)C)OC(=O)OCC(Cl)(Cl)Cl)OC(=O)C)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C38H39Cl9O16/c1-17-20(59-29(51)56-14-36(39,40)41)12-35(54)27(62-28(50)19-9-7-6-8-10-19)25-33(5,26(49)24(23(17)32(35,3)4)61-31(53)58-16-38(45,46)47)21(60-30(52)57-15-37(42,43)44)11-22-34(25,13-55-22)63-18(2)48/h6-10,20-22,24-25,27,54H,11-16H2,1-5H3/t20-,21-,22+,24+,25-,27-,33+,34-,35+/m0/s1
• InChIKey: HLCSYHHJEMPKSY-RRKHLBDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12,15-tris({[(2,2,2-trichloroethoxy)carbonyl]oxy})-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadec-13-en-2-yl benzoate
• IUPAC Traditional name: (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12,15-tris({[(2,2,2-trichloroethoxy)carbonyl]oxy})-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadec-13-en-2-yl benzoate
• Synonyms: 7,10,13-Tri-O-trichloroethoxycarbonyl-10-deacetyl Baccatin III

Database IDs

• PubChem SID: 164234849
• PubChem CID: 12133335

CALCULATED PROPERTIES

• Acid pKa: 13.238416
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 8.508321
• LogD (pH = 7.4): 8.508321
• Log P: 8.508321
• Molar Refractivity: 228.3859 cm^3
• Polarizability: 91.027374 Å^3
• Polar Surface Area: 205.72 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T774060

A intermediate in the synthesis of a metabolite of Docetaxel, an antineoplastic.