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

• ChemBase ID: 162423
• Molecular Formular: C43H66O11Si2
• Molecular Mass: 815.14854
• Monoisotopic Mass: 814.414366
• SMILES: C1(=C2C([C@@](C[C@@H]1O[Si](CC)(CC)CC)([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[Si](CC)(CC)CC)C)OC(=O)c1ccccc1)O)(C)C)C
• Canonical SMILES: CC[Si](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[Si](CC)(CC)CC)OC(=O)C)(CC)CC
• InChI: InChI=1S/C43H66O11Si2/c1-13-55(14-2,15-3)53-31-25-43(48)38(51-39(47)30-22-20-19-21-23-30)36-41(12,37(46)35(50-28(8)44)34(27(31)7)40(43,10)11)32(54-56(16-4,17-5)18-6)24-33-42(36,26-49-33)52-29(9)45/h19-23,31-33,35-36,38,48H,13-18,24-26H2,1-12H3/t31-,32-,33+,35+,36-,38-,41+,42-,43+/m0/s1
• InChIKey: BBYAQPUKLNVRCJ-NVCFCFSYSA-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-9,15-bis[(triethylsilyl)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-9,15-bis[(triethylsilyl)oxy]-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadec-13-en-2-yl benzoate
• Synonyms: (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-4,9-bis[(triethylsilyl)oxy]-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one; 7,13-Bis(triethylsilyl)baccatin III; 7,13-Bis-O-(triethylsilyl) Baccatin III

Database IDs

• CAS Number: 150541-99-4
• PubChem SID: 162256558
• PubChem CID: 11007332

CALCULATED PROPERTIES

• Acid pKa: 11.318661
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 7.0304995
• LogD (pH = 7.4): 7.0304475
• Log P: 7.0305
• Molar Refractivity: 205.9252 cm^3
• Polarizability: 86.27422 Å^3
• Polar Surface Area: 143.89 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B585440

Protected Baccatin III.