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

• ChemBase ID: 201035
• Molecular Formular: C29H27N3O4
• Molecular Mass: 481.54238
• Monoisotopic Mass: 481.20015636
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1cc(OC)ccc1)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C29H27N3O4/c1-35-20-9-5-7-18(13-20)16-31-17-26(33)32-25(29(31)34)15-23-22-11-3-4-12-24(22)30-27(23)28(32)19-8-6-10-21(14-19)36-2/h3-14,25,28,30H,15-17H2,1-2H3/t25-,28?/m0/s1
• InChIKey: WHNOEHMLGKVSNU-ALLRNTDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-methoxyphenyl)-6-[(3-methoxyphenyl)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-methoxyphenyl)-6-[(3-methoxyphenyl)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: 164256945
• PubChem CID: 16399772

CALCULATED PROPERTIES

• Acid pKa: 15.169898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4252374
• LogD (pH = 7.4): 3.4252374
• Log P: 3.4252374
• Molar Refractivity: 135.8537 cm^3
• Polarizability: 53.594692 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds