methyl 4-[(8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-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: 203960
• Molecular Formular: C30H25N3O6
• Molecular Mass: 523.536
• Monoisotopic Mass: 523.17433554
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2cc3c(OCO3)cc2)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H25N3O6/c1-37-30(36)19-9-7-18(8-10-19)28-27-21(20-4-2-3-5-22(20)31-27)13-23-29(35)32(15-26(34)33(23)28)14-17-6-11-24-25(12-17)39-16-38-24/h2-12,23,28,31H,13-16H2,1H3/t23-,28?/m0/s1
• InChIKey: CJCICZCUARNRHC-UHFKCPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-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-(2H-1,3-benzodioxol-5-ylmethyl)-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: 164259870
• PubChem CID: 16401026

CALCULATED PROPERTIES

• Acid pKa: 15.169932
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3672905
• LogD (pH = 7.4): 3.3672905
• Log P: 3.3672905
• Molar Refractivity: 140.7195 cm^3
• Polarizability: 55.44167 Å^3
• Polar Surface Area: 101.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds