(9R,10R)-13,14-dimethoxy-4,4,9-trimethyl-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11(16),12,14-tetraene-6,8-dione

• ChemBase ID: 181196
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: C12=C(N3[C@H]([C@H](C1=O)C)c1c(cc(c(c1)OC)OC)CC3)CC(CC2=O)(C)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN1[C@@H]2[C@@H](C)C(=O)C2=C1CC(CC2=O)(C)C
• InChI: InChI=1S/C22H27NO4/c1-12-20-14-9-18(27-5)17(26-4)8-13(14)6-7-23(20)15-10-22(2,3)11-16(24)19(15)21(12)25/h8-9,12,20H,6-7,10-11H2,1-5H3/t12-,20-/m1/s1
• InChIKey: ISVXKYNDCWSYDP-MPBGBICISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R,10R)-13,14-dimethoxy-4,4,9-trimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraene-6,8-dione
• IUPAC Traditional name: (9R,10R)-13,14-dimethoxy-4,4,9-trimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraene-6,8-dione

Database IDs

• PubChem SID: 164237106
• PubChem CID: 7074856

CALCULATED PROPERTIES

• Acid pKa: 18.043089
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.313349
• LogD (pH = 7.4): 3.3315232
• Log P: 3.33176
• Molar Refractivity: 104.9965 cm^3
• Polarizability: 39.921936 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds