(1R,9R)-11-{[(3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 203234
• Molecular Formular: C26H34N2O3
• Molecular Mass: 422.55976
• Monoisotopic Mass: 422.25694296
• SMILES: n12c([C@H]3CN(CC4C(=O)O[C@H]5[C@@H]4C=C4[C@@](C5)(CCC[C@@H]4C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1C[C@H]3C[C@H](C1)c1n(C3)c(=O)ccc1)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C26H34N2O3/c1-16-5-4-8-26(2)11-23-19(10-21(16)26)20(25(30)31-23)15-27-12-17-9-18(14-27)22-6-3-7-24(29)28(22)13-17/h3,6-7,10,16-20,23H,4-5,8-9,11-15H2,1-2H3/t16-,17+,18+,19+,20?,23+,26+/m0/s1
• InChIKey: XOMDYSJETNCOIU-DMABPVAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-11-{[(3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9R)-11-{[(3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164259144
• PubChem CID: 16400614

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.74903005
• LogD (pH = 7.4): 0.79448617
• Log P: 2.4993873
• Molar Refractivity: 123.2029 cm^3
• Polarizability: 47.01806 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds