(8S)-2-(3,4-dimethoxyphenyl)-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: 201159
• Molecular Formular: C28H33N3O4
• Molecular Mass: 475.57932
• Monoisotopic Mass: 475.24710655
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCCCC)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(c(c2)OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C28H33N3O4/c1-4-5-6-9-14-30-17-25(32)31-22(28(30)33)16-20-19-10-7-8-11-21(19)29-26(20)27(31)18-12-13-23(34-2)24(15-18)35-3/h7-8,10-13,15,22,27,29H,4-6,9,14,16-17H2,1-3H3/t22-,27?/m0/s1
• InChIKey: VTYPCESUVMJVHC-YMQLSTQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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: 164257069
• PubChem CID: 16399792

CALCULATED PROPERTIES

• Acid pKa: 15.16991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9138007
• LogD (pH = 7.4): 3.9138007
• Log P: 3.9138007
• Molar Refractivity: 134.3167 cm^3
• Polarizability: 53.20917 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds