2-(3-{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}propanamido)-2-phenylacetic acid

• ChemBase ID: 202187
• Molecular Formular: C27H25NO6
• Molecular Mass: 459.4905
• Monoisotopic Mass: 459.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NC(C(=O)O)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C27H25NO6/c1-15-17(11-12-24(29)28-25(26(30)31)16-7-3-2-4-8-16)27(32)34-22-14-23-20(13-19(15)22)18-9-5-6-10-21(18)33-23/h2-4,7-8,13-14,25H,5-6,9-12H2,1H3,(H,28,29)(H,30,31)
• InChIKey: MUGVDPXLCJOYSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{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}propanamido)-2-phenylacetic acid
• IUPAC Traditional name: (3-{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}propanamido)(phenyl)acetic acid

Database IDs

• PubChem SID: 164258097
• PubChem CID: 3724244

CALCULATED PROPERTIES

• Log P: 4.2538176
• Molar Refractivity: 124.5713 cm^3
• Polarizability: 48.915985 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.3992352
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1654978
• LogD (pH = 7.4): 0.85070294

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds