2-[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)acetamido]acetic acid

• ChemBase ID: 201916
• Molecular Formular: C24H26N2O7
• Molecular Mass: 454.47244
• Monoisotopic Mass: 454.17400118
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(=O)NCC(=O)O)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C24H26N2O7/c1-12-14(7-8-19(27)25-10-20(28)26-11-21(29)30)24(31)33-22-13(2)23-17(9-16(12)22)15-5-3-4-6-18(15)32-23/h9H,3-8,10-11H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)
• InChIKey: AWPZRZQDTVBFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[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)acetamido]acetic 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)acetamido]acetic acid

Database IDs

• PubChem SID: 164257826
• PubChem CID: 1762523

CALCULATED PROPERTIES

• Acid pKa: 3.7071044
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.06642249
• LogD (pH = 7.4): -1.577076
• Log P: 1.7255265
• Molar Refractivity: 118.0581 cm^3
• Polarizability: 46.043636 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds