2-(2-{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}acetamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 208401
• Molecular Formular: C30H28N2O7
• Molecular Mass: 528.55252
• Monoisotopic Mass: 528.18965125
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C30H28N2O7/c1-14-19-11-22-18-5-3-4-6-25(18)38-28(22)15(2)27(19)39-30(37)20(14)12-26(34)32-24(29(35)36)9-16-13-31-23-8-7-17(33)10-21(16)23/h7-8,10-11,13,24,31,33H,3-6,9,12H2,1-2H3,(H,32,34)(H,35,36)
• InChIKey: UPPNQXQINVVHQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{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}acetamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-(2-{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}acetamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164264311
• PubChem CID: 4834321

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 3.4767303
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.3924541
• LogD (pH = 7.4): 1.0213236
• Log P: 4.4065285
• Molar Refractivity: 142.8339 cm^3
• Polarizability: 56.486412 Å^3
• Polar Surface Area: 141.86 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds