methyl 4-[(8S)-6-[(3,4-dimethoxyphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

• ChemBase ID: 205674
• Molecular Formular: C31H29N3O6
• Molecular Mass: 539.57846
• Monoisotopic Mass: 539.20563566
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2cc(c(cc2)OC)OC)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C31H29N3O6/c1-38-25-13-8-18(14-26(25)39-2)16-33-17-27(35)34-24(30(33)36)15-22-21-6-4-5-7-23(21)32-28(22)29(34)19-9-11-20(12-10-19)31(37)40-3/h4-14,24,29,32H,15-17H2,1-3H3/t24-,29?/m0/s1
• InChIKey: MVUWBZIYDJBNGG-CTLOQAHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-[(3,4-dimethoxyphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
• IUPAC Traditional name: methyl 4-[(8S)-6-[(3,4-dimethoxyphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

Database IDs

• PubChem SID: 164261584
• PubChem CID: 16401427

CALCULATED PROPERTIES

• Acid pKa: 15.169932
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4287145
• LogD (pH = 7.4): 3.4287145
• Log P: 3.4287145
• Molar Refractivity: 147.879 cm^3
• Polarizability: 58.0109 Å^3
• Polar Surface Area: 101.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds