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}propanamido)butanoic acid

• ChemBase ID: 198660
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)CC)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C24H27NO6/c1-4-18(23(27)28)25-20(26)10-9-14-12(2)16-11-17-15-7-5-6-8-19(15)30-22(17)13(3)21(16)31-24(14)29/h11,18H,4-10H2,1-3H3,(H,25,26)(H,27,28)
• InChIKey: ZBVLNKRDDHZZNS-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}propanamido)butanoic acid
• IUPAC Traditional 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}propanamido)butanoic acid

Database IDs

• PubChem SID: 164254570
• PubChem CID: 3823556

CALCULATED PROPERTIES

• Acid pKa: 3.4582798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.890309
• LogD (pH = 7.4): 0.53465396
• Log P: 3.9220963
• Molar Refractivity: 114.2725 cm^3
• Polarizability: 44.78857 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