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)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 210734
• Molecular Formular: C31H30N2O7
• Molecular Mass: 542.5791
• Monoisotopic Mass: 542.20530131
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C31H30N2O7/c1-15-19(31(38)40-28-16(2)29-23(13-21(15)28)20-5-3-4-6-26(20)39-29)8-10-27(35)33-25(30(36)37)11-17-14-32-24-9-7-18(34)12-22(17)24/h7,9,12-14,25,32,34H,3-6,8,10-11H2,1-2H3,(H,33,35)(H,36,37)
• InChIKey: QRBQNYPWJFKFAB-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)-3-(5-hydroxy-1H-indol-3-yl)propanoic 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)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164266644
• PubChem CID: 4836974

CALCULATED PROPERTIES

• Acid pKa: 3.5012503
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.860567
• LogD (pH = 7.4): 1.4730803
• Log P: 4.851097
• Molar Refractivity: 147.4349 cm^3
• Polarizability: 58.32665 Å^3
• Polar Surface Area: 141.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds