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

• ChemBase ID: 182321
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: C12=C(N3[C@H](c4c(cc(c(c4)OC)OC)CC3)CC1=O)CC(CC2=O)(C)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN1[C@H]2CC(=O)C2=C1CC(CC2=O)(C)C
• InChI: InChI=1S/C21H25NO4/c1-21(2)10-15-20(17(24)11-21)16(23)9-14-13-8-19(26-4)18(25-3)7-12(13)5-6-22(14)15/h7-8,14H,5-6,9-11H2,1-4H3/t14-/m0/s1
• InChIKey: OFQHASLXQFCFNN-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-13,14-dimethoxy-4,4-dimethyl-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: (10S)-13,14-dimethoxy-4,4-dimethyl-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: 164238231
• PubChem CID: 1753566

CALCULATED PROPERTIES

• Acid pKa: 17.546701
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7795682
• LogD (pH = 7.4): 2.7886565
• Log P: 2.7887735
• Molar Refractivity: 100.422 cm^3
• Polarizability: 38.083187 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds