[(1S,4S,5S,6R,9S,10R,11R,12R,14R)-5,6-dihydroxy-3,7,11,14-tetramethyl-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-11-yl]methyl benzoate

• ChemBase ID: 306353
• Molecular Formular: C32H38O7
• Molecular Mass: 534.63992
• Monoisotopic Mass: 534.26175356
• SMILES: [C@H]1(C(=C[C@@H]2C(=O)[C@@]3([C@]1([C@H](C(=C3)C)OC(=O)/C(=C\C)/C)O)[C@@H](C[C@@H]1[C@H]2[C@@]1(COC(=O)c1ccccc1)C)C)C)O
• Canonical SMILES: C/C=C(\C(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)[C@@]1(C)COC(=O)c1ccccc1)C)C)/C
• InChI: InChI=1S/C32H38O7/c1-7-17(2)28(35)39-27-19(4)15-31-20(5)14-23-24(22(26(31)34)13-18(3)25(33)32(27,31)37)30(23,6)16-38-29(36)21-11-9-8-10-12-21/h7-13,15,20,22-25,27,33,37H,14,16H2,1-6H3/b17-7-/t20-,22+,23-,24+,25-,27+,30-,31+,32+/m1/s1
• InChIKey: WVAZHRRKTVJOSL-MESUKFDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,4S,5S,6R,9S,10R,11R,12R,14R)-5,6-dihydroxy-3,7,11,14-tetramethyl-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-15-oxotetracyclo[7.5.1.0^1,^5.0^1^0,^1^2]pentadeca-2,7-dien-11-yl]methyl benzoate
• IUPAC Traditional name: [(1S,4S,5S,6R,9S,10R,11R,12R,14R)-5,6-dihydroxy-3,7,11,14-tetramethyl-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-15-oxotetracyclo[7.5.1.0^1,^5.0^1^0,^1^2]pentadeca-2,7-dien-11-yl]methyl benzoate
• Synonyms: BBP03183

CALCULATED PROPERTIES

• Acid pKa: 12.135361
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.000905
• LogD (pH = 7.4): 5.000897
• Log P: 5.000905
• Molar Refractivity: 147.6787 cm^3
• Polarizability: 57.39616 Å^3
• Polar Surface Area: 110.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder