(1R,2R,3R,5S,7S,8S,9R,10R)-2,7,9,10-tetrakis(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: 304139
• Molecular Formular: C37H44O11
• Molecular Mass: 664.73866
• Monoisotopic Mass: 664.28836223
• SMILES: C12=C(C(=O)C[C@H](C1(C)C)[C@H]([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)OC(=O)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]([C@H]2OC(=O)C)C1(C)C)C
• InChI: InChI=1S/C37H44O11/c1-19-27(42)17-26-33(45-22(4)39)32-20(2)28(48-30(43)16-15-25-13-11-10-12-14-25)18-29(44-21(3)38)37(32,9)35(47-24(6)41)34(46-23(5)40)31(19)36(26,7)8/h10-16,26,28-29,32-35H,2,17-18H2,1,3-9H3/b16-15+/t26-,28-,29-,32-,33+,34+,35-,37+/m0/s1
• InChIKey: SLJNSLIEGINNEE-UWUOQQJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3R,5S,7S,8S,9R,10R)-2,7,9,10-tetrakis(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,2R,3R,5S,7S,8S,9R,10R)-2,7,9,10-tetrakis(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: Taxinine B

Database IDs

• CAS Number: 18457-44-8

CALCULATED PROPERTIES

• Acid pKa: 18.483265
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9912229
• LogD (pH = 7.4): 3.9912229
• Log P: 3.9912229
• Molar Refractivity: 172.2507 cm^3
• Polarizability: 68.55253 Å^3
• Polar Surface Area: 148.57 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder