(1S,2S,4S,7R,9S,10S,12R,13S,16R)-7-(acetyloxy)-2,12,13-trihydroxy-5,9,17,17-tetramethyl-8-oxo-10-[(triethylsilyl)oxy]-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-4-yl (2R,3S)-2-[(tert-butyldimethylsilyl)oxy]-3-phenyl-3-(phenylformamido)propanoate

• ChemBase ID: 178813
• Molecular Formular: C50H73NO12Si2
• Molecular Mass: 936.28512
• Monoisotopic Mass: 935.46712985
• SMILES: C12=C([C@H](C[C@](C1(C)C)([C@@H]1[C@H]3[C@](C(=O)[C@@H]2OC(=O)C)([C@H](C[C@H]([C@]3(CO1)O)O)O[Si](CC)(CC)CC)C)O)OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O[Si](C(C)(C)C)(C)C)C
• Canonical SMILES: CC[Si](O[C@H]1C[C@@H](O)[C@@]2([C@@H]3[C@]1(C)C(=O)[C@H](OC(=O)C)C1=C(C)[C@H](C[C@@]([C@H]3OC2)(C1(C)C)O)OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O[Si](C(C)(C)C)(C)C)O)(CC)CC
• InChI: InChI=1S/C50H73NO12Si2/c1-14-65(15-2,16-3)62-36-27-35(53)49(57)29-59-43-41(49)48(36,11)42(54)39(60-31(5)52)37-30(4)34(28-50(43,58)47(37,9)10)61-45(56)40(63-64(12,13)46(6,7)8)38(32-23-19-17-20-24-32)51-44(55)33-25-21-18-22-26-33/h17-26,34-36,38-41,43,53,57-58H,14-16,27-29H2,1-13H3,(H,51,55)/t34-,35+,36-,38-,39+,40+,41-,43-,48+,49-,50+/m0/s1
• InChIKey: VKGIGHDRYWQPEZ-WJEXZQIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4S,7R,9S,10S,12R,13S,16R)-7-(acetyloxy)-2,12,13-trihydroxy-5,9,17,17-tetramethyl-8-oxo-10-[(triethylsilyl)oxy]-15-oxatetracyclo[7.6.1.1^2,^6.0^1^3,^1^6]heptadec-5-en-4-yl (2R,3S)-2-[(tert-butyldimethylsilyl)oxy]-3-phenyl-3-(phenylformamido)propanoate
• IUPAC Traditional name: (1S,2S,4S,7R,9S,10S,12R,13S,16R)-7-(acetyloxy)-2,12,13-trihydroxy-5,9,17,17-tetramethyl-8-oxo-10-[(triethylsilyl)oxy]-15-oxatetracyclo[7.6.1.1^2,^6.0^1^3,^1^6]heptadec-5-en-4-yl (2R,3S)-2-[(tert-butyldimethylsilyl)oxy]-3-phenyl-3-(phenylformamido)propanoate
• Synonyms: (αR,βS)-β-[Benzoylamino]-α-[[(1,1-dimethylethoxy)carbonyl]oxy]-benzenepropanoic Acid (2aS,3R,5S,5aS,7R,10S,12S,12aS,12bR)-2a,7-Bis(acetyloxy)-2a,3,4,5,5a,6,7,10,11,12,12a,12b-dodecahydro-3,12-dihydroxy-5a,9,13,13-tetramethyl-6-oxo-5-[(triethylsilyl)oxy]-8,12-methano-2H-cyclodec[cd]isobenzofuran-10-yl Ester; 7-O-(Triethylsilyl)-2'-O-tert-butyl(dimethyl)silyl-4-desacetyl-2-debenzoyl-[2,4]oxol Paclitaxel

Database IDs

• PubChem SID: 164234723
• PubChem CID: 71752651

CALCULATED PROPERTIES

• Acid pKa: 10.770092
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): 6.0302978
• LogD (pH = 7.4): 6.030115
• Log P: 6.0303
• Molar Refractivity: 239.4574 cm^3
• Polarizability: 99.20001 Å^3
• Polar Surface Area: 187.15 Å^2
• Rotatable Bonds: 17
• 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

DETAILS

Toronto Research Chemicals - T777820

Impurity of Paclitaxel analog.