3-(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}acetamido)propanoic acid

• ChemBase ID: 200368
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCC(=O)O
• InChI: InChI=1S/C21H21NO6/c1-11-13-8-15-12-4-2-3-5-16(12)27-18(15)10-17(13)28-21(26)14(11)9-19(23)22-7-6-20(24)25/h8,10H,2-7,9H2,1H3,(H,22,23)(H,24,25)
• InChIKey: AEVSEJRAHLUEDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(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}acetamido)propanoic acid
• IUPAC Traditional name: 3-(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}acetamido)propanoic acid

Database IDs

• PubChem SID: 164256278
• PubChem CID: 1757707

CALCULATED PROPERTIES

• Acid pKa: 3.7135665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3241307
• LogD (pH = 7.4): -1.1901252
• Log P: 2.1098323
• Molar Refractivity: 100.3118 cm^3
• Polarizability: 39.35446 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds