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

• ChemBase ID: 219492
• Molecular Formular: C29H32N2O6
• Molecular Mass: 504.57418
• Monoisotopic Mass: 504.22603675
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)N1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)c(=O)o2
• InChI: InChI=1S/C29H32N2O6/c1-16-20(11-25(33)30-13-17-10-18(15-30)21-6-5-7-24(32)31(21)14-17)28(34)36-27-19-8-9-29(2,3)37-22(19)12-23(35-4)26(16)27/h5-7,12,17-18H,8-11,13-15H2,1-4H3
• InChIKey: BQHRRUPBEYDLOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275402
• PubChem CID: 16409395

CALCULATED PROPERTIES

• Acid pKa: 14.651788
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.022332
• LogD (pH = 7.4): 2.0223322
• Log P: 2.0223324
• Molar Refractivity: 140.1986 cm^3
• Polarizability: 52.854305 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds