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

• ChemBase ID: 193564
• Molecular Formular: C28H39NO8
• Molecular Mass: 517.61116
• Monoisotopic Mass: 517.26756721
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NC(C(=O)O)CCC(=O)O)C)C
• Canonical SMILES: O=C(NC(C(=O)O)CCC(=O)O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C28H39NO8/c1-27-13-11-17(30)15-16(27)3-4-18-19-5-7-22(28(19,2)14-12-20(18)27)37-25(34)10-8-23(31)29-21(26(35)36)6-9-24(32)33/h15,18-22H,3-14H2,1-2H3,(H,29,31)(H,32,33)(H,35,36)/t18?,19?,20?,21?,22?,27-,28-/m0/s1
• InChIKey: PUKMCTZYHAKDEA-WYVZDMFDSA-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)pentanedioic 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)pentanedioic acid

Database IDs

• PubChem SID: 164249474
• PubChem CID: 16398137

CALCULATED PROPERTIES

• Acid pKa: 3.1895313
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.0363814
• LogD (pH = 7.4): -3.8846514
• Log P: 2.7417417
• Molar Refractivity: 132.5624 cm^3
• Polarizability: 52.328255 Å^3
• Polar Surface Area: 147.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds