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

• ChemBase ID: 165481
• Molecular Formular: C37H68O9Si3
• Molecular Mass: 741.18692
• Monoisotopic Mass: 740.41711335
• SMILES: C1(=C2C([C@@](C[C@@H]1O[Si](C)(C)C)([C@H]([C@H]1[C@](C(=O)[C@@H]2O[Si](CC)(CC)CC)([C@H](C[C@@H]2[C@]1(CO2)OC(=O)C)O[Si](CC)(CC)CC)C)O)O)(C)C)C
• Canonical SMILES: CC[Si](O[C@H]1C(=O)[C@]2(C)[C@H](C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](O[Si](C)(C)C)C2)(C)C)O)O)(CO3)OC(=O)C)O[Si](CC)(CC)CC)(CC)CC
• InChI: InChI=1S/C37H68O9Si3/c1-15-48(16-2,17-3)45-27-21-28-36(23-42-28,43-25(8)38)31-33(40)37(41)22-26(44-47(12,13)14)24(7)29(34(37,9)10)30(32(39)35(27,31)11)46-49(18-4,19-5)20-6/h26-28,30-31,33,40-41H,15-23H2,1-14H3/t26-,27-,28+,30+,31-,33-,35+,36-,37+/m0/s1
• InChIKey: OPJUXNZWUHWYAM-YFTSZZTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(triethylsilyl)oxy]-15-[(trimethylsilyl)oxy]-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadec-13-en-4-yl acetate
• IUPAC Traditional name: (1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(triethylsilyl)oxy]-15-[(trimethylsilyl)oxy]-6-oxatetracyclo[11.3.1.0^3,^1^0.0^4,^7]heptadec-13-en-4-yl acetate
• Synonyms: (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(Acetyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-11,12-dihydroxy-4a,8,13,13-tetramethyl-4,6-bis[(triethylsilyl)oxy]-9-[(trimethylsilyl)oxy]-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one; 2-Debenzoyl-7,10-bis[O-(triethylsilyl)]-10-deacetyl-13-O-trimethylsilyl Baccatin III

Database IDs

• CAS Number: 159383-94-5
• PubChem SID: 162259614
• PubChem CID: 15297410

CALCULATED PROPERTIES

• Acid pKa: 13.1327505
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 5.9772
• LogD (pH = 7.4): 5.977199
• Log P: 5.9772
• Molar Refractivity: 183.0776 cm^3
• Polarizability: 79.41152 Å^3
• Polar Surface Area: 120.75 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 68-72°C

Safety Information

• Storage Condition: -20°C Freezer