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

• ChemBase ID: 202170
• Molecular Formular: C31H30N2O6
• Molecular Mass: 526.5797
• Monoisotopic Mass: 526.21038669
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C31H30N2O6/c1-16-19(11-12-27(34)33-25(30(35)36)13-18-15-32-24-9-5-3-7-20(18)24)31(37)39-28-17(2)29-23(14-22(16)28)21-8-4-6-10-26(21)38-29/h3,5,7,9,14-15,25,32H,4,6,8,10-13H2,1-2H3,(H,33,34)(H,35,36)/t25-/m0/s1
• InChIKey: MJCLECJAIJMYJR-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258080
• PubChem CID: 1763391

CALCULATED PROPERTIES

• Acid pKa: 3.6773808
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3339918
• LogD (pH = 7.4): 1.8402122
• Log P: 5.154662
• Molar Refractivity: 145.454 cm^3
• Polarizability: 57.721016 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