(1S,9R)-11-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216834
• Molecular Formular: C28H30N2O6
• Molecular Mass: 490.5476
• Monoisotopic Mass: 490.21038669
• SMILES: n12c([C@@H]3CN(C(=O)COc4c5c(c6c(OC(CC6)(C)C)c4)oc(=O)cc5C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CCC(Oc1cc2OCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)(C)C
• InChI: InChI=1S/C28H30N2O6/c1-16-9-25(33)35-27-19-7-8-28(2,3)36-21(19)11-22(26(16)27)34-15-24(32)29-12-17-10-18(14-29)20-5-4-6-23(31)30(20)13-17/h4-6,9,11,17-18H,7-8,10,12-15H2,1-3H3
• InChIKey: IBENKYZBPCCSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-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-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272744
• PubChem CID: 16407025

CALCULATED PROPERTIES

• Acid pKa: 16.5766
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9804382
• LogD (pH = 7.4): 1.9804382
• Log P: 1.9804382
• Molar Refractivity: 135.6597 cm^3
• Polarizability: 51.018036 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds