(8S)-6-[2-(4-methoxyphenyl)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: 196533
• Molecular Formular: C29H26N4O5
• Molecular Mass: 510.54054
• Monoisotopic Mass: 510.19031995
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1ccc(cc1)OC)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C29H26N4O5/c1-38-21-11-9-18(10-12-21)13-14-31-17-26(34)32-25(29(31)35)16-23-22-7-2-3-8-24(22)30-27(23)28(32)19-5-4-6-20(15-19)33(36)37/h2-12,15,25,28,30H,13-14,16-17H2,1H3/t25-,28?/m0/s1
• InChIKey: MGYJKFKSJWDLDZ-ALLRNTDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(4-methoxyphenyl)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-(4-methoxyphenyl)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: 164252443
• PubChem CID: 16398798

CALCULATED PROPERTIES

• Acid pKa: 15.169916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8115542
• LogD (pH = 7.4): 3.8115542
• Log P: 3.8115542
• Molar Refractivity: 141.4702 cm^3
• Polarizability: 54.77178 Å^3
• Polar Surface Area: 111.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds