2-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)-3-methylbutanoic acid

• ChemBase ID: 193654
• Molecular Formular: C28H41NO6
• Molecular Mass: 487.62824
• Monoisotopic Mass: 487.29338804
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NC(C(=O)O)C(C)C)C)C
• Canonical SMILES: O=C(NC(C(=O)O)C(C)C)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C28H41NO6/c1-16(2)25(26(33)34)29-23(31)9-10-24(32)35-22-8-7-20-19-6-5-17-15-18(30)11-13-27(17,3)21(19)12-14-28(20,22)4/h15-16,19-22,25H,5-14H2,1-4H3,(H,29,31)(H,33,34)/t19?,20?,21?,22?,25?,27-,28-/m0/s1
• InChIKey: FFOFTYSLCWUXBX-BCECDFIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)-3-methylbutanoic acid

Database IDs

• PubChem SID: 164249564
• PubChem CID: 16398155

CALCULATED PROPERTIES

• Acid pKa: 3.5997074
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.086739
• LogD (pH = 7.4): 0.63924307
• Log P: 3.9823878
• Molar Refractivity: 130.7676 cm^3
• Polarizability: 51.73534 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds