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

• ChemBase ID: 198353
• Molecular Formular: C30H28N4O6
• Molecular Mass: 540.56652
• Monoisotopic Mass: 540.20088464
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1cc(c(cc1)OC)OC)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: COc1ccc(cc1OC)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C30H28N4O6/c1-39-25-11-10-18(14-26(25)40-2)12-13-32-17-27(35)33-24(30(32)36)16-22-21-8-3-4-9-23(21)31-28(22)29(33)19-6-5-7-20(15-19)34(37)38/h3-11,14-15,24,29,31H,12-13,16-17H2,1-2H3/t24-,29?/m0/s1
• InChIKey: RWOZBOIYDAWRQA-CTLOQAHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-nitrophenyl)-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-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-nitrophenyl)-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: 164254263
• PubChem CID: 16399161

CALCULATED PROPERTIES

• Acid pKa: 15.169916
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6538827
• LogD (pH = 7.4): 3.6538827
• Log P: 3.6538827
• Molar Refractivity: 147.9334 cm^3
• Polarizability: 57.297493 Å^3
• Polar Surface Area: 120.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds