(1S,2S,3R,5R,7R,9S,10S,12R,15S)-5-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

• ChemBase ID: 70517
• Molecular Formular: C43H53NO14
• Molecular Mass: 807.87922
• Monoisotopic Mass: 807.34660538
• SMILES: C(=O)(c1ccccc1)O[C@H]1[C@@H]2C3[C@H](O[C@@H]3OC(=O)C)C[C@@H]([C@]2(C(=O)[C@@H](C2=C([C@H](C[C@@]1(C2(C)C)O)OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)OC(C)(C)C)O)C)O)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3C4[C@H](O[C@@H]4OC(=O)C)C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)O)C)O)O)c1ccccc1
• InChI: InChI=1S/C43H53NO14/c1-21-26(55-37(51)33(48)31(23-15-11-9-12-16-23)44-39(52)58-40(3,4)5)20-43(53)35(57-36(50)24-17-13-10-14-18-24)30-28-25(56-38(28)54-22(2)45)19-27(46)42(30,8)34(49)32(47)29(21)41(43,6)7/h9-18,25-28,30-33,35,38,46-48,53H,19-20H2,1-8H3,(H,44,52)/t25-,26+,27+,28?,30+,31+,32-,33-,35+,38+,42-,43-/m1/s1
• InChIKey: BEDLLNJKXXVTSX-LWWLJZAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,3R,5R,7R,9S,10S,12R,15S)-5-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate
• IUPAC Traditional name: (1S,2S,3R,5R,7R,9S,10S,12R,15S)-5-(acetyloxy)-15-{[(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate
• Synonyms: Docetaxel

Database IDs

• CAS Number: 114977-28-5
• PubChem SID: 162036232
• PubChem CID: 56965763

CALCULATED PROPERTIES

• Acid pKa: 10.983606
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 3.4272685
• LogD (pH = 7.4): 3.4271567
• Log P: 3.42727
• Molar Refractivity: 203.5817 cm^3
• Polarizability: 81.427376 Å^3
• Polar Surface Area: 224.45 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%