(2S)-3-(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: 202072
• Molecular Formular: C30H28N2O6
• Molecular Mass: 512.55312
• Monoisotopic Mass: 512.19473663
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C30H28N2O6/c1-16-18(30(36)38-26-14-27-22(13-21(16)26)20-7-3-5-9-25(20)37-27)10-11-28(33)32-24(29(34)35)12-17-15-31-23-8-4-2-6-19(17)23/h2,4,6,8,13-15,24,31H,3,5,7,9-12H2,1H3,(H,32,33)(H,34,35)/t24-/m0/s1
• InChIKey: LKXPEEWATMCNST-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(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: (2S)-3-(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: 164257982
• PubChem CID: 1763022

CALCULATED PROPERTIES

• Acid pKa: 3.664295
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.807931
• LogD (pH = 7.4): 1.3217286
• Log P: 4.641241
• Molar Refractivity: 140.4128 cm^3
• Polarizability: 55.95495 Å^3
• Polar Surface Area: 121.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds