(8S)-2-(2,5-dimethoxyphenyl)-6-(5-hydroxypentyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 198600
• Molecular Formular: C27H31N3O5
• Molecular Mass: 477.55214
• Monoisotopic Mass: 477.22637111
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCCCO)c1c([nH]3)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: OCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2OC)[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N3O5/c1-34-17-10-11-23(35-2)20(14-17)26-25-19(18-8-4-5-9-21(18)28-25)15-22-27(33)29(12-6-3-7-13-31)16-24(32)30(22)26/h4-5,8-11,14,22,26,28,31H,3,6-7,12-13,15-16H2,1-2H3/t22-,26?/m0/s1
• InChIKey: PFRYTGBCOJHGGH-CHQVSRGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,5-dimethoxyphenyl)-6-(5-hydroxypentyl)-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-(2,5-dimethoxyphenyl)-6-(5-hydroxypentyl)-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: 164254510
• PubChem CID: 16399208

CALCULATED PROPERTIES

• Acid pKa: 15.167751
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0325534
• LogD (pH = 7.4): 2.0325534
• Log P: 2.0325534
• Molar Refractivity: 131.6444 cm^3
• Polarizability: 51.98383 Å^3
• Polar Surface Area: 95.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds