(1S,2S,4S,7R,10R,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-2-[(tert-butyldimethylsilyl)oxy]-3-phenyl-3-(phenylformamido)propanoyl]oxy}-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-8,13-dien-2-yl benzoate

• ChemBase ID: 163332
• Molecular Formular: C53H63NO13Si
• Molecular Mass: 950.15172
• Monoisotopic Mass: 949.40686761
• SMILES: C12=C([C@H](C[C@](C1(C)C)([C@H](C1[C@](C(=O)[C@@H]2OC(=O)C)(C=C[C@@H]2[C@]1(CO2)OC(=O)C)C)OC(=O)c1ccccc1)O)OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O[Si](C(C)(C)C)(C)C)C
• Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)C=C[C@@H]3[C@](C2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O[Si](C(C)(C)C)(C)C)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C
• InChI: InChI=1S/C53H63NO13Si/c1-31-37(64-48(60)42(67-68(10,11)49(4,5)6)40(34-21-15-12-16-22-34)54-46(58)35-23-17-13-18-24-35)29-53(61)45(65-47(59)36-25-19-14-20-26-36)43-51(9,28-27-38-52(43,30-62-38)66-33(3)56)44(57)41(63-32(2)55)39(31)50(53,7)8/h12-28,37-38,40-43,45,61H,29-30H2,1-11H3,(H,54,58)/t37-,38+,40-,41+,42+,43?,45-,51+,52-,53+/m0/s1
• InChIKey: STDWDYDOHOANPV-YWEKHJBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4S,7R,10R,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-2-[(tert-butyldimethylsilyl)oxy]-3-phenyl-3-(phenylformamido)propanoyl]oxy}-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadeca-8,13-dien-2-yl benzoate
• IUPAC Traditional name: (1S,2S,4S,7R,10R,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-2-[(tert-butyldimethylsilyl)oxy]-3-phenyl-3-(phenylformamido)propanoyl]oxy}-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadeca-8,13-dien-2-yl benzoate
• Synonyms: 2'-O-(tert-Butyldimethylsilyl)-6,7-dehydro Paclitaxel

Database IDs

• CAS Number: 165065-02-1
• PubChem SID: 162257467
• PubChem CID: 46780937

CALCULATED PROPERTIES

• Acid pKa: 11.175063
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 7.314499
• LogD (pH = 7.4): 7.3144274
• Log P: 7.3145
• Molar Refractivity: 247.6333 cm^3
• Polarizability: 99.665054 Å^3
• Polar Surface Area: 190.06 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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