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

• ChemBase ID: 162422
• Molecular Formular: C53H53Cl6NO18
• Molecular Mass: 1204.70182
• Monoisotopic Mass: 1201.13937994
• SMILES: C12=C([C@H](C[C@](C1(C)C)([C@H]([C@H]1[C@](C(=O)[C@@H]2OC(=O)C)([C@H](C[C@@H]2[C@]1(CO2)OC(=O)C)OC(=O)OCC(Cl)(Cl)Cl)C)OC(=O)c1ccccc1)O)OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)OC(=O)OCC(Cl)(Cl)Cl)C
• Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)OCC(Cl)(Cl)Cl)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)OC(=O)OCC(Cl)(Cl)Cl)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C
• InChI: InChI=1S/C53H53Cl6NO18/c1-27-33(74-45(66)39(76-47(68)72-26-53(57,58)59)37(30-16-10-7-11-17-30)60-43(64)31-18-12-8-13-19-31)23-51(69)42(77-44(65)32-20-14-9-15-21-32)40-49(6,41(63)38(73-28(2)61)36(27)48(51,4)5)34(75-46(67)71-25-52(54,55)56)22-35-50(40,24-70-35)78-29(3)62/h7-21,33-35,37-40,42,69H,22-26H2,1-6H3,(H,60,64)/t33-,34-,35+,37-,38+,39+,40-,42-,49+,50-,51+/m0/s1
• InChIKey: OQFBSZMVMFMSTB-DOWBJONWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2R,3S)-3-phenyl-3-(phenylformamido)-2-{[(2,2,2-trichloroethoxy)carbonyl]oxy}propanoyl]oxy}-9-{[(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)-4,12-bis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2R,3S)-3-phenyl-3-(phenylformamido)-2-{[(2,2,2-trichloroethoxy)carbonyl]oxy}propanoyl]oxy}-9-{[(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: 2',7-Bis[(2,2,2-trichloroethoxy)carbonyl]taxol; [2aR-[2aα,4β,4aβ,6β,9α(αR*,βS*),11α,12α,12aα,12bα]]-β-(Benzoylamino)-α-[[(2,2,2-trichloroethoxy)carbonyl]oxy]-benzenepropanoic Acid 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; 2',7-Bis-O-{[(2,2,2,-Trichloroethyl)oxy]carbonyl Paclitaxel

Database IDs

• CAS Number: 100449-86-3
• PubChem SID: 162256557
• PubChem CID: 14060324

CALCULATED PROPERTIES

• Acid pKa: 11.182258
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): 8.809984
• LogD (pH = 7.4): 8.809915
• Log P: 8.809985
• Molar Refractivity: 279.7537 cm^3
• Polarizability: 110.79514 Å^3
• Polar Surface Area: 251.89 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator, under inert atmosphere