methyl 4,5-dimethoxy-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoate

• ChemBase ID: 203070
• Molecular Formular: C25H25N3O7
• Molecular Mass: 479.4819
• Monoisotopic Mass: 479.16925016
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(cc(c(c1)OC)OC)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1cc(OC)c(cc1C(=O)OC)OC
• InChI: InChI=1S/C25H25N3O7/c1-25-21-14(15-10-13(32-2)6-7-17(15)26-21)8-9-27(25)24(31)28(23(25)30)18-12-20(34-4)19(33-3)11-16(18)22(29)35-5/h6-7,10-12,26H,8-9H2,1-5H3/t25-/m0/s1
• InChIKey: QSFJZPFPPPRENH-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5-dimethoxy-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoate
• IUPAC Traditional name: methyl 4,5-dimethoxy-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoate

Database IDs

• PubChem SID: 164258980
• PubChem CID: 6570979

CALCULATED PROPERTIES

• Acid pKa: 15.332802
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6134002
• LogD (pH = 7.4): 2.6134002
• Log P: 2.6134002
• Molar Refractivity: 125.3768 cm^3
• Polarizability: 49.123173 Å^3
• Polar Surface Area: 110.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds