(1S,9R)-11-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216785
• Molecular Formular: C26H26N2O5
• Molecular Mass: 446.49504
• Monoisotopic Mass: 446.18417194
• SMILES: n12c([C@@H]3CN(C(=O)COc4c5c6c(c(=O)oc5cc(c4)C)CCC6)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1cc(OCC(=O)N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)c2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C26H26N2O5/c1-15-8-21(25-18-4-2-5-19(18)26(31)33-22(25)9-15)32-14-24(30)27-11-16-10-17(13-27)20-6-3-7-23(29)28(20)12-16/h3,6-9,16-17H,2,4-5,10-14H2,1H3
• InChIKey: AGEMYBPIPGXGLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272695
• PubChem CID: 16406988

CALCULATED PROPERTIES

• Acid pKa: 16.576664
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8463153
• LogD (pH = 7.4): 1.8463153
• Log P: 1.8463153
• Molar Refractivity: 124.426 cm^3
• Polarizability: 46.6467 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds