4-{[(2R,15S,17R)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-17-yl]oxy}-4-oxobutanoic acid

• ChemBase ID: 185478
• Molecular Formular: C25H34O6
• Molecular Mass: 430.53386
• Monoisotopic Mass: 430.23553881
• SMILES: [C@]12(C(C3C([C@@]4(C(=CC(=O)CC4)CC3)C)[C@@H](C1)OC(=O)CCC(=O)O)CCC2C(=O)C)C
• Canonical SMILES: O=C(O[C@@H]1C[C@@]2(C)C(C3C1[C@@]1(C)CCC(=O)C=C1CC3)CCC2C(=O)C)CCC(=O)O
• InChI: InChI=1S/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/t17?,18?,19?,20-,23?,24+,25-/m1/s1
• InChIKey: JBBNFGYRYNBDIH-XCUOWODGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2R,15S,17R)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-17-yl]oxy}-4-oxobutanoic acid
• IUPAC Traditional name: 4-{[(2R,15S,17R)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-17-yl]oxy}-4-oxobutanoic acid

Database IDs

• PubChem SID: 164241388
• PubChem CID: 16396306

CALCULATED PROPERTIES

• Acid pKa: 4.2153034
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8016149
• LogD (pH = 7.4): 0.082842246
• Log P: 3.1058278
• Molar Refractivity: 114.3426 cm^3
• Polarizability: 45.08079 Å^3
• Polar Surface Area: 97.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds