2-[N-(carboxymethyl)-2-{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}acetamido]acetic acid

• ChemBase ID: 201393
• Molecular Formular: C22H21NO8
• Molecular Mass: 427.40404
• Monoisotopic Mass: 427.12671664
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)N(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)CC(=O)O
• InChI: InChI=1S/C22H21NO8/c1-11-13-6-15-12-4-2-3-5-16(12)30-18(15)8-17(13)31-22(29)14(11)7-19(24)23(9-20(25)26)10-21(27)28/h6,8H,2-5,7,9-10H2,1H3,(H,25,26)(H,27,28)
• InChIKey: RGLBSMPQRNWXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(carboxymethyl)-2-{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}acetamido]acetic acid
• IUPAC Traditional name: [N-(carboxymethyl)-2-{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}acetamido]acetic acid

Database IDs

• PubChem SID: 164257303
• PubChem CID: 1759775

CALCULATED PROPERTIES

• Acid pKa: 2.9197288
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.872001
• LogD (pH = 7.4): -5.284405
• Log P: 1.574479
• Molar Refractivity: 106.5937 cm^3
• Polarizability: 41.78696 Å^3
• Polar Surface Area: 134.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds