6-(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)hexanoic acid

• ChemBase ID: 199680
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCCCCC(=O)O
• InChI: InChI=1S/C25H29NO6/c1-15-16(10-11-23(27)26-12-6-2-3-9-24(28)29)25(30)32-21-14-22-19(13-18(15)21)17-7-4-5-8-20(17)31-22/h13-14H,2-12H2,1H3,(H,26,27)(H,28,29)
• InChIKey: SRIIMPSKAXAAQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(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)hexanoic acid
• IUPAC Traditional name: 6-(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)hexanoic acid

Database IDs

• PubChem SID: 164255590
• PubChem CID: 1804355

CALCULATED PROPERTIES

• Acid pKa: 4.4718714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6665199
• LogD (pH = 7.4): 0.9006064
• Log P: 3.7321997
• Molar Refractivity: 118.8698 cm^3
• Polarizability: 46.700443 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds