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

• ChemBase ID: 188553
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN[C@H]1CCCCNC1=O)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C21H32N2O3/c1-13-6-5-8-21(2)11-18-14(10-16(13)21)15(20(25)26-18)12-23-17-7-3-4-9-22-19(17)24/h14-18,23H,1,3-12H2,2H3,(H,22,24)/t14-,15?,16?,17+,18-,21-/m1/s1
• InChIKey: FNZXGPROFSMFFW-IDVYOXPASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244463
• PubChem CID: 16397130

CALCULATED PROPERTIES

• Acid pKa: 13.982816
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.71640706
• LogD (pH = 7.4): 0.8746513
• Log P: 2.2182872
• Molar Refractivity: 99.2916 cm^3
• Polarizability: 39.753025 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds