N'-[(8E)-14-methoxy-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: 200452
• Molecular Formular: C27H31N3O4S
• Molecular Mass: 493.61774
• Monoisotopic Mass: 493.20352749
• SMILES: C12=C(N3C(C/C/1=N\NS(=O)(=O)c1ccc(cc1)C)c1c(CC3)cc(cc1)OC)CC(CC2=O)(C)C
• Canonical SMILES: COc1ccc2c(c1)CCN1C2C/C(=N\NS(=O)(=O)c2ccc(cc2)C)/C2=C1CC(CC2=O)(C)C
• InChI: InChI=1S/C27H31N3O4S/c1-17-5-8-20(9-6-17)35(32,33)29-28-22-14-23-21-10-7-19(34-4)13-18(21)11-12-30(23)24-15-27(2,3)16-25(31)26(22)24/h5-10,13,23,29H,11-12,14-16H2,1-4H3/b28-22+
• InChIKey: PNHOUSZTBDOSSE-XAYXJRQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(8E)-14-methoxy-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'-[(8E)-14-methoxy-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: 164256362
• PubChem CID: 9635333

CALCULATED PROPERTIES

• Acid pKa: 9.820653
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.413151
• LogD (pH = 7.4): 4.503039
• Log P: 4.4926434
• Molar Refractivity: 137.673 cm^3
• Polarizability: 52.847645 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E Isomers (12:1)
• Classification: Derivatives & analogs of Natural Compounds