(3aR,8aR,9aR)-8a-methyl-3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 194531
• Molecular Formular: C23H32N2O2
• Molecular Mass: 368.51238
• Monoisotopic Mass: 368.24637827
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN(CCc1ncccc1)C
• Canonical SMILES: CN(CC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C)CCc1ccccn1
• InChI: InChI=1S/C23H32N2O2/c1-16-7-6-10-23(2)14-21-18(13-20(16)23)19(22(26)27-21)15-25(3)12-9-17-8-4-5-11-24-17/h4-5,8,11,18-21H,1,6-7,9-10,12-15H2,2-3H3/t18-,19?,20?,21-,23-/m1/s1
• InChIKey: SFTDMSJFDWODLH-JIUKSFBLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-8a-methyl-3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-8a-methyl-3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164250441
• PubChem CID: 16398334

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.274017
• LogD (pH = 7.4): 1.8870232
• Log P: 3.4695814
• Molar Refractivity: 106.5284 cm^3
• Polarizability: 42.370213 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds