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

• ChemBase ID: 202467
• Molecular Formular: C29H35N3O5
• Molecular Mass: 505.6053
• Monoisotopic Mass: 505.25767124
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCC(OCC)OCC)c1c([nH]3)cccc1)c1c(OC)cccc1
• Canonical SMILES: CCOC(CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2OC)[nH]c2c1cccc2)OCC
• InChI: InChI=1S/C29H35N3O5/c1-4-36-26(37-5-2)15-10-16-31-18-25(33)32-23(29(31)34)17-21-19-11-6-8-13-22(19)30-27(21)28(32)20-12-7-9-14-24(20)35-3/h6-9,11-14,23,26,28,30H,4-5,10,15-18H2,1-3H3/t23-,28?/m0/s1
• InChIKey: IJADXOIIBCWWPO-UHFKCPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(4,4-diethoxybutyl)-2-(2-methoxyphenyl)-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-methoxyphenyl)-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: 164258377
• PubChem CID: 16400171

CALCULATED PROPERTIES

• Acid pKa: 15.167788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1525996
• LogD (pH = 7.4): 3.1525996
• Log P: 3.1525996
• Molar Refractivity: 140.7201 cm^3
• Polarizability: 55.756207 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds