(1S,9R)-11-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216479
• Molecular Formular: C27H26N2O5
• Molecular Mass: 458.50574
• Monoisotopic Mass: 458.18417194
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(c5c(oc4=O)c(c4c(c5)c(co4)C)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C27H26N2O5/c1-14-13-33-25-16(3)26-20(8-19(14)25)15(2)21(27(32)34-26)9-24(31)28-10-17-7-18(12-28)22-5-4-6-23(30)29(22)11-17/h4-6,8,13,17-18H,7,9-12H2,1-3H3
• InChIKey: WQUZMVPVPFKNTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272389
• PubChem CID: 16406799

CALCULATED PROPERTIES

• Acid pKa: 14.728718
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3420317
• LogD (pH = 7.4): 2.3420322
• Log P: 2.3420322
• Molar Refractivity: 129.2281 cm^3
• Polarizability: 49.13525 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds