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

• ChemBase ID: 191208
• Molecular Formular: C26H29N3O4
• Molecular Mass: 447.52616
• Monoisotopic Mass: 447.21580642
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CCc1cc(c(cc1)OC)OC)c1c([nH]2)cccc1
• Canonical SMILES: COc1cc(CCN2CC(=O)N3[C@H](C2=O)Cc2c(C3(C)C)[nH]c3c2cccc3)ccc1OC
• InChI: InChI=1S/C26H29N3O4/c1-26(2)24-18(17-7-5-6-8-19(17)27-24)14-20-25(31)28(15-23(30)29(20)26)12-11-16-9-10-21(32-3)22(13-16)33-4/h5-10,13,20,27H,11-12,14-15H2,1-4H3/t20-/m0/s1
• InChIKey: CQDBPFQIPAFUAH-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-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]-2,2-dimethyl-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: 164247118
• PubChem CID: 1769526

CALCULATED PROPERTIES

• Acid pKa: 15.214889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.62681
• LogD (pH = 7.4): 2.62681
• Log P: 2.62681
• Molar Refractivity: 125.3829 cm^3
• Polarizability: 49.52754 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds