(8S)-2-(2,5-dimethoxyphenyl)-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: 202197
• Molecular Formular: C30H29N3O5
• Molecular Mass: 511.56836
• Monoisotopic Mass: 511.21072104
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1cc(OC)ccc1)c1c([nH]3)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1cccc(c1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2OC)[nH]c2c1cccc2
• InChI: InChI=1S/C30H29N3O5/c1-36-19-8-6-7-18(13-19)16-32-17-27(34)33-25(30(32)35)15-22-21-9-4-5-10-24(21)31-28(22)29(33)23-14-20(37-2)11-12-26(23)38-3/h4-14,25,29,31H,15-17H2,1-3H3/t25-,29?/m0/s1
• InChIKey: SEPXDXPNBIAJDO-GMMLNUAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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: 164258107
• PubChem CID: 16400015

CALCULATED PROPERTIES

• Acid pKa: 15.167738
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2675662
• LogD (pH = 7.4): 3.2675662
• Log P: 3.2675662
• Molar Refractivity: 142.3169 cm^3
• Polarizability: 56.106236 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds