2-(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)acetic acid

• ChemBase ID: 201796
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCC(=O)O
• InChI: InChI=1S/C21H21NO6/c1-11-12(6-7-19(23)22-10-20(24)25)21(26)28-17-9-18-15(8-14(11)17)13-4-2-3-5-16(13)27-18/h8-9H,2-7,10H2,1H3,(H,22,23)(H,24,25)
• InChIKey: FSHXJWCVFXFKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(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)acetic acid
• IUPAC Traditional name: (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)acetic acid

Database IDs

• PubChem SID: 164257706
• PubChem CID: 1762198

CALCULATED PROPERTIES

• Acid pKa: 3.3066468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14082316
• LogD (pH = 7.4): -1.1073004
• Log P: 2.3173883
• Molar Refractivity: 100.2134 cm^3
• Polarizability: 39.35453 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