{[(8E)-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]amino}thiourea

• ChemBase ID: 182549
• Molecular Formular: C22H28N4O3S
• Molecular Mass: 428.54772
• Monoisotopic Mass: 428.18821178
• SMILES: C12=C(N3C(c4c(cc(c(c4)OC)OC)CC3)C/C/1=N\NC(=S)N)CC(CC2=O)(C)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN1C2C/C(=N\NC(=S)N)/C2=C1CC(CC2=O)(C)C
• InChI: InChI=1S/C22H28N4O3S/c1-22(2)10-16-20(17(27)11-22)14(24-25-21(23)30)9-15-13-8-19(29-4)18(28-3)7-12(13)5-6-26(15)16/h7-8,15H,5-6,9-11H2,1-4H3,(H3,23,25,30)/b24-14+
• InChIKey: XGLMSQIHPKSMOA-ZVHZXABRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(8E)-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]amino}thiourea
• IUPAC Traditional name: [(8E)-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]aminothiourea

Database IDs

• PubChem SID: 164238459
• PubChem CID: 9626443

CALCULATED PROPERTIES

• Acid pKa: 11.65428
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6487134
• LogD (pH = 7.4): 2.766577
• Log P: 2.7683098
• Molar Refractivity: 122.0126 cm^3
• Polarizability: 46.2876 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds