(8S)-6-(4,4-diethoxybutyl)-2-(2-ethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 202855
• Molecular Formular: C30H37N3O5
• Molecular Mass: 519.63188
• Monoisotopic Mass: 519.2733213
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCC(OCC)OCC)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOC(CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2OCC)[nH]c2c1cccc2)OCC
• InChI: InChI=1S/C30H37N3O5/c1-4-36-25-15-10-8-13-21(25)29-28-22(20-12-7-9-14-23(20)31-28)18-24-30(35)32(19-26(34)33(24)29)17-11-16-27(37-5-2)38-6-3/h7-10,12-15,24,27,29,31H,4-6,11,16-19H2,1-3H3/t24-,29?/m0/s1
• InChIKey: YZFQUSQBTKXFSA-CTLOQAHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(4,4-diethoxybutyl)-2-(2-ethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-(4,4-diethoxybutyl)-2-(2-ethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164258765
• PubChem CID: 16400397

CALCULATED PROPERTIES

• Acid pKa: 15.167788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5094075
• LogD (pH = 7.4): 3.5094075
• Log P: 3.5094075
• Molar Refractivity: 145.4687 cm^3
• Polarizability: 57.597805 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds