(1R,3R,5S,7S,8S,9R,10R)-7,9,10-tris(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.03,8]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 304140
• Molecular Formular: C35H42O9
• Molecular Mass: 606.70258
• Monoisotopic Mass: 606.28288292
• SMILES: C12=C(C(=O)C[C@H](C1(C)C)C[C@H]1[C@]([C@H]([C@@H]2OC(=O)C)OC(=O)C)([C@H](C[C@@H](C1=C)OC(=O)/C=C/c1ccccc1)OC(=O)C)C)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C1=C(C(=O)C[C@@H](C2)C1(C)C)C
• InChI: InChI=1S/C35H42O9/c1-19-26-16-25-17-27(39)20(2)31(34(25,6)7)32(42-22(4)37)33(43-23(5)38)35(26,8)29(41-21(3)36)18-28(19)44-30(40)15-14-24-12-10-9-11-13-24/h9-15,25-26,28-29,32-33H,1,16-18H2,2-8H3/b15-14+/t25-,26-,28+,29+,32-,33+,35+/m1/s1
• InChIKey: OBBKIKZFVSBXJQ-QJKHZRRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,5S,7S,8S,9R,10R)-7,9,10-tris(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0^3,^8]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: (1R,3R,5S,7S,8S,9R,10R)-7,9,10-tris(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0^3,^8]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate
• Synonyms: 2-Deacetoxytaxinine B

Database IDs

• CAS Number: 191547-12-3

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.7809086
• LogD (pH = 7.4): 4.7809086
• Log P: 4.7809086
• Molar Refractivity: 161.5837 cm^3
• Polarizability: 64.06099 Å^3
• Polar Surface Area: 122.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder