N'-[(8E)-13,14-dimethoxy-6-oxo-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]-4-methylbenzene-1-sulfonohydrazide

• ChemBase ID: 195068
• Molecular Formular: C26H29N3O5S
• Molecular Mass: 495.59056
• Monoisotopic Mass: 495.18279204
• SMILES: C12=C(N3C(c4c(cc(c(c4)OC)OC)CC3)C/C/1=N\NS(=O)(=O)c1ccc(cc1)C)CCCC2=O
• Canonical SMILES: COc1cc2CCN3C(c2cc1OC)C/C(=N\NS(=O)(=O)c1ccc(cc1)C)/C1=C3CCCC1=O
• InChI: InChI=1S/C26H29N3O5S/c1-16-7-9-18(10-8-16)35(31,32)28-27-20-15-22-19-14-25(34-3)24(33-2)13-17(19)11-12-29(22)21-5-4-6-23(30)26(20)21/h7-10,13-14,22,28H,4-6,11-12,15H2,1-3H3/b27-20+
• InChIKey: DSGGHKCRJGHDIJ-NHFJDJAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(8E)-13,14-dimethoxy-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]-4-methylbenzene-1-sulfonohydrazide
• IUPAC Traditional name: N'-[(8E)-13,14-dimethoxy-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]-4-methylbenzenesulfonohydrazide

Database IDs

• PubChem SID: 164250978
• PubChem CID: 9632529

CALCULATED PROPERTIES

• Acid pKa: 9.82065
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.7325764
• LogD (pH = 7.4): 3.7592022
• Log P: 3.7479057
• Molar Refractivity: 135.1125 cm^3
• Polarizability: 51.70325 Å^3
• Polar Surface Area: 97.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds