1-(3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoyl)-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 201067
• Molecular Formular: C32H33NO6
• Molecular Mass: 527.60752
• Monoisotopic Mass: 527.23078778
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C32H33NO6/c1-19-22(12-13-27(34)33-16-14-32(15-17-33,31(36)37)21-8-4-3-5-9-21)30(35)39-28-20(2)29-25(18-24(19)28)23-10-6-7-11-26(23)38-29/h3-5,8-9,18H,6-7,10-17H2,1-2H3,(H,36,37)
• InChIKey: RFVAVQPIGUYTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoyl)-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoyl)-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164256977
• PubChem CID: 1758939

CALCULATED PROPERTIES

• Acid pKa: 4.295644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.110778
• LogD (pH = 7.4): 2.3732474
• Log P: 5.3394313
• Molar Refractivity: 147.0446 cm^3
• Polarizability: 57.31688 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds