2-(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}-N-methylpropanamido)acetic acid

• ChemBase ID: 200367
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N(CC(=O)O)C)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: OC(=O)CN(C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)C
• InChI: InChI=1S/C23H25NO6/c1-12-14(8-9-19(25)24(3)11-20(26)27)23(28)30-21-13(2)22-17(10-16(12)21)15-6-4-5-7-18(15)29-22/h10H,4-9,11H2,1-3H3,(H,26,27)
• InChIKey: WWXOZGUBBOLOPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(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}-N-methylpropanamido)acetic acid
• IUPAC Traditional name: (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}-N-methylpropanamido)acetic acid

Database IDs

• PubChem SID: 164256277
• PubChem CID: 1757705

CALCULATED PROPERTIES

• Acid pKa: 3.4181707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98427385
• LogD (pH = 7.4): -0.3437713
• Log P: 3.0544858
• Molar Refractivity: 110.1513 cm^3
• Polarizability: 42.951878 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds