N'-[(8Z)-13,14-dimethoxy-4,4-dimethyl-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: 181306
• Molecular Formular: C28H33N3O5S
• Molecular Mass: 523.64372
• Monoisotopic Mass: 523.21409217
• SMILES: C12=C(N3C(c4c(cc(c(c4)OC)OC)CC3)C/C/1=N/NS(=O)(=O)c1ccc(cc1)C)CC(CC2=O)(C)C
• Canonical SMILES: COc1cc2CCN3C(c2cc1OC)C/C(=N/NS(=O)(=O)c1ccc(cc1)C)/C1=C3CC(C)(C)CC1=O
• InChI: InChI=1S/C28H33N3O5S/c1-17-6-8-19(9-7-17)37(33,34)30-29-21-14-22-20-13-26(36-5)25(35-4)12-18(20)10-11-31(22)23-15-28(2,3)16-24(32)27(21)23/h6-9,12-13,22,30H,10-11,14-16H2,1-5H3/b29-21-
• InChIKey: DTXQYOYQOCABGG-ANYBSYGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(8Z)-13,14-dimethoxy-4,4-dimethyl-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'-[(8Z)-13,14-dimethoxy-4,4-dimethyl-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: 164237216
• PubChem CID: 5937178

CALCULATED PROPERTIES

• Acid pKa: 9.820651
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.29445
• LogD (pH = 7.4): 4.3459306
• Log P: 4.334972
• Molar Refractivity: 144.1362 cm^3
• Polarizability: 55.3775 Å^3
• Polar Surface Area: 97.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds