3-(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}propanamido)propanoic acid

• ChemBase ID: 200333
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCC(=O)O)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCCC(=O)O
• InChI: InChI=1S/C23H25NO6/c1-12-14(7-8-19(25)24-10-9-20(26)27)23(28)30-21-13(2)22-17(11-16(12)21)15-5-3-4-6-18(15)29-22/h11H,3-10H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: AEVSCGYGTFUZIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256243
• PubChem CID: 1757603

CALCULATED PROPERTIES

• Acid pKa: 3.8002343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3658322
• LogD (pH = 7.4): -0.19446228
• Log P: 3.0678225
• Molar Refractivity: 109.954 cm^3
• Polarizability: 42.951878 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds