{[(8E,9R)-13,14-dimethoxy-9-methyl-6-oxo-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-8-ylidene]amino}urea hydrochloride

• ChemBase ID: 180974
• Molecular Formular: C21H27ClN4O4
• Molecular Mass: 434.91648
• Monoisotopic Mass: 434.17208304
• SMILES: N12C3=C(/C(=N/NC(=O)N)/[C@@H](C1c1c(cc(c(c1)OC)OC)CC2)C)C(=O)CCC3.Cl
• Canonical SMILES: COc1cc2c(cc1OC)CCN1C2[C@@H](C)/C(=N\NC(=O)N)/C2=C1CCCC2=O.Cl
• InChI: InChI=1S/C21H26N4O4.ClH/c1-11-19(23-24-21(22)27)18-14(5-4-6-15(18)26)25-8-7-12-9-16(28-2)17(29-3)10-13(12)20(11)25;/h9-11,20H,4-8H2,1-3H3,(H3,22,24,27);1H/b23-19+;/t11-,20?;/m0./s1
• InChIKey: ZSIITHQZOXCROJ-SVSYDVHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(8E,9R)-13,14-dimethoxy-9-methyl-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11,13,15-tetraen-8-ylidene]amino}urea hydrochloride
• IUPAC Traditional name: [(8E,9R)-13,14-dimethoxy-9-methyl-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11,13,15-tetraen-8-ylidene]aminourea hydrochloride

Database IDs

• PubChem SID: 164236884
• PubChem CID: 52993147

CALCULATED PROPERTIES

• Acid pKa: 11.791974
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7434652
• LogD (pH = 7.4): 1.8330736
• Log P: 1.8343602
• Molar Refractivity: 109.5725 cm^3
• Polarizability: 41.116722 Å^3
• Polar Surface Area: 106.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds