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

• ChemBase ID: 208311
• Molecular Formular: C30H28N2O7
• Molecular Mass: 528.55252
• Monoisotopic Mass: 528.18965125
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C30H28N2O7/c1-15-18(30(37)39-26-13-27-22(12-20(15)26)19-4-2-3-5-25(19)38-27)7-9-28(34)32-24(29(35)36)10-16-14-31-23-8-6-17(33)11-21(16)23/h6,8,11-14,24,31,33H,2-5,7,9-10H2,1H3,(H,32,34)(H,35,36)
• InChIKey: GLMPJQOQSDJBLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-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)propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-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)propanoic acid

Database IDs

• PubChem SID: 164264221
• PubChem CID: 4834234

CALCULATED PROPERTIES

• Acid pKa: 3.4889262
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.3352993
• LogD (pH = 7.4): 0.9560075
• Log P: 4.3376756
• Molar Refractivity: 142.3937 cm^3
• Polarizability: 56.56168 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