(2S)-3-(1H-indol-3-yl)-2-(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)propanoic acid

• ChemBase ID: 198841
• Molecular Formular: C29H26N2O6
• Molecular Mass: 498.52654
• Monoisotopic Mass: 498.17908656
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H26N2O6/c1-15-19-11-21-18-7-3-5-9-24(18)36-26(21)13-25(19)37-29(35)20(15)12-27(32)31-23(28(33)34)10-16-14-30-22-8-4-2-6-17(16)22/h2,4,6,8,11,13-14,23,30H,3,5,7,9-10,12H2,1H3,(H,31,32)(H,33,34)/t23-/m0/s1
• InChIKey: BNLGKJPQLHWXNB-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-(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)propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-(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)propanoic acid

Database IDs

• PubChem SID: 164254751
• PubChem CID: 1802905

CALCULATED PROPERTIES

• Acid pKa: 3.635163
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3352458
• LogD (pH = 7.4): 0.8662286
• Log P: 4.1966724
• Molar Refractivity: 135.8118 cm^3
• Polarizability: 54.1131 Å^3
• Polar Surface Area: 121.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds