(1S,9R)-11-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216636
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(c5c(oc4=O)cc4OC(CCc4c5)(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(c2)OC(CC1)(C)C
• InChI: InChI=1S/C28H30N2O5/c1-16-20-10-18-7-8-28(2,3)35-23(18)12-24(20)34-27(33)21(16)11-26(32)29-13-17-9-19(15-29)22-5-4-6-25(31)30(22)14-17/h4-6,10,12,17,19H,7-9,11,13-15H2,1-3H3
• InChIKey: GKLFKSCPQOGNAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272546
• PubChem CID: 16406897

CALCULATED PROPERTIES

• Acid pKa: 14.744483
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1800032
• LogD (pH = 7.4): 2.1800036
• Log P: 2.1800036
• Molar Refractivity: 133.7354 cm^3
• Polarizability: 50.31896 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds