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

• ChemBase ID: 178966
• Molecular Formular: C50H52Cl3NO16
• Molecular Mass: 1029.30398
• Monoisotopic Mass: 1027.23516763
• 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)O)C)OC(=O)c1ccccc1)O)OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)OC(=O)OCC(Cl)(Cl)Cl)C
• Canonical SMILES: O=C(O[C@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)C(=O)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)C)C)O)OC(=O)C)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C50H52Cl3NO16/c1-26-32(67-44(61)38(68-45(62)65-25-50(51,52)53)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(6,33(57)22-34-48(39,24-64-34)70-28(3)56)40(58)37(66-27(2)55)35(26)46(49,4)5/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
• InChIKey: NLMRXYZEYLHRPD-MUQZGBOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2R,3S)-3-phenyl-3-(phenylformamido)-2-{[(2,2,2-trichloroethoxy)carbonyl]oxy}propanoyl]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)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2R,3S)-3-phenyl-3-(phenylformamido)-2-{[(2,2,2-trichloroethoxy)carbonyl]oxy}propanoyl]oxy}-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadec-13-en-2-yl benzoate
• Synonyms: (αR,βS)-β-(Benzoylamino)-α-[[(2,2,2-trichloroethoxy)carbonyl]oxy]-benzenepropanoic Acid (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-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; 2'-O-{[(2,2,2,-Trichloroethyl)oxy]carbonyl Paclitaxel

Database IDs

• CAS Number: 100431-55-8
• PubChem SID: 164234876
• PubChem CID: 15661209

CALCULATED PROPERTIES

• Acid pKa: 10.368637
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): 6.1744065
• LogD (pH = 7.4): 6.173947
• Log P: 6.1744127
• Molar Refractivity: 249.0241 cm^3
• Polarizability: 98.634575 Å^3
• Polar Surface Area: 236.59 Å^2
• Rotatable Bonds: 19
• 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