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

• ChemBase ID: 197669
• Molecular Formular: C30H29N3O4
• Molecular Mass: 495.56896
• Monoisotopic Mass: 495.21580642
• SMILES: N12[C@H](C(=O)N(CC2=O)CCc2ccc(cc2)OC)Cc2c(C1c1ccc(cc1)OC)[nH]c1c2cccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C30H29N3O4/c1-36-21-11-7-19(8-12-21)15-16-32-18-27(34)33-26(30(32)35)17-24-23-5-3-4-6-25(23)31-28(24)29(33)20-9-13-22(37-2)14-10-20/h3-14,26,29,31H,15-18H2,1-2H3/t26-,29?/m0/s1
• InChIKey: DRKWHOMZRHSFNY-QUWDGAPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]-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-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]-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: 164253579
• PubChem CID: 16399014

CALCULATED PROPERTIES

• Acid pKa: 15.169945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7138987
• LogD (pH = 7.4): 3.7138987
• Log P: 3.7138987
• Molar Refractivity: 140.6087 cm^3
• Polarizability: 55.440285 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds