1-(2-{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}acetyl)-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 201965
• Molecular Formular: C31H31NO6
• Molecular Mass: 513.58094
• Monoisotopic Mass: 513.21513772
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C31H31NO6/c1-18-22-16-24-21-10-6-7-11-25(21)37-28(24)19(2)27(22)38-29(34)23(18)17-26(33)32-14-12-31(13-15-32,30(35)36)20-8-4-3-5-9-20/h3-5,8-9,16H,6-7,10-15,17H2,1-2H3,(H,35,36)
• InChIKey: POKGLMKLZBPRAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{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}acetyl)-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-{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}acetyl)-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164257875
• PubChem CID: 1762657

CALCULATED PROPERTIES

• Acid pKa: 3.8993266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.288514
• LogD (pH = 7.4): 1.6809213
• Log P: 4.8948627
• Molar Refractivity: 142.4436 cm^3
• Polarizability: 55.476254 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds