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

• ChemBase ID: 200218
• Molecular Formular: C24H25N3O5
• Molecular Mass: 435.4724
• Monoisotopic Mass: 435.17942092
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCO)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: OCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(c(c2)OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N3O5/c1-31-19-8-7-14(11-20(19)32-2)23-22-16(15-5-3-4-6-17(15)25-22)12-18-24(30)26(9-10-28)13-21(29)27(18)23/h3-8,11,18,23,25,28H,9-10,12-13H2,1-2H3/t18-,23?/m0/s1
• InChIKey: WLUQOEBTDFZYSH-XNUZUHMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3,4-dimethoxyphenyl)-6-(2-hydroxyethyl)-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-(3,4-dimethoxyphenyl)-6-(2-hydroxyethyl)-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: 164256128
• PubChem CID: 16399588

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.0106623
• LogD (pH = 7.4): 1.0106623
• Log P: 1.0106623
• Molar Refractivity: 117.5334 cm^3
• Polarizability: 46.465794 Å^3
• Polar Surface Area: 95.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.02531
• H Acceptors: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds