1-(2-{7-methyl-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: 200410
• Molecular Formular: C30H29NO6
• Molecular Mass: 499.55436
• Monoisotopic Mass: 499.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C30H29NO6/c1-18-21-15-23-20-9-5-6-10-24(20)36-26(23)17-25(21)37-28(33)22(18)16-27(32)31-13-11-30(12-14-31,29(34)35)19-7-3-2-4-8-19/h2-4,7-8,15,17H,5-6,9-14,16H2,1H3,(H,34,35)
• InChIKey: XIOIDOAWNZVQQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{7-methyl-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-{7-methyl-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: 164256320
• PubChem CID: 1757809

CALCULATED PROPERTIES

• Acid pKa: 3.8977444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7735674
• LogD (pH = 7.4): 1.1666839
• Log P: 4.381441
• Molar Refractivity: 137.4024 cm^3
• Polarizability: 53.71128 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds