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

• ChemBase ID: 213122
• Molecular Formular: C30H28BrN3O5
• Molecular Mass: 590.46442
• Monoisotopic Mass: 589.12123301
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1cc(c(c(c1)OC)OC)OC)c1c([nH]3)cccc1)c1cc(Br)ccc1
• Canonical SMILES: COc1c(OC)cc(cc1OC)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)Br)[nH]c2c1cccc2
• InChI: InChI=1S/C30H28BrN3O5/c1-37-24-11-17(12-25(38-2)29(24)39-3)15-33-16-26(35)34-23(30(33)36)14-21-20-9-4-5-10-22(20)32-27(21)28(34)18-7-6-8-19(31)13-18/h4-13,23,28,32H,14-16H2,1-3H3/t23-,28?/m0/s1
• InChIKey: VEYAYISOHFAWDZ-UHFKCPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-bromophenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-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-bromophenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-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: 164269032
• PubChem CID: 16404869

CALCULATED PROPERTIES

• Acid pKa: 15.169918
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.036319
• LogD (pH = 7.4): 4.036319
• Log P: 4.036319
• Molar Refractivity: 149.9397 cm^3
• Polarizability: 58.82133 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds