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

• ChemBase ID: 205769
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCCCC)c1c([nH]3)cccc1)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(c(c2)OC)OCC)[nH]c2c1cccc2
• InChI: InChI=1S/C29H35N3O4/c1-4-6-7-10-15-31-18-26(33)32-23(29(31)34)17-21-20-11-8-9-12-22(20)30-27(21)28(32)19-13-14-24(36-5-2)25(16-19)35-3/h8-9,11-14,16,23,28,30H,4-7,10,15,17-18H2,1-3H3/t23-,28?/m0/s1
• InChIKey: IRTRLHPLYPEFAD-UHFKCPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-ethoxy-3-methoxyphenyl)-6-hexyl-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)-2-(4-ethoxy-3-methoxyphenyl)-6-hexyl-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: 164261679
• PubChem CID: 16401443

CALCULATED PROPERTIES

• Acid pKa: 15.16991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2706084
• LogD (pH = 7.4): 4.2706084
• Log P: 4.2706084
• Molar Refractivity: 139.0653 cm^3
• Polarizability: 55.05202 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds