(3aR,4aS,8aR,9aR)-3-({[2-(dimethylamino)ethyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 203243
• Molecular Formular: C19H32N2O2
• Molecular Mass: 320.46958
• Monoisotopic Mass: 320.24637827
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1([C@@H](C2)C(=C)CCC1)C)CNCCN(C)C
• Canonical SMILES: CN(CCNCC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C)C
• InChI: InChI=1S/C19H32N2O2/c1-13-6-5-7-19(2)11-17-14(10-16(13)19)15(18(22)23-17)12-20-8-9-21(3)4/h14-17,20H,1,5-12H2,2-4H3/t14-,15?,16+,17-,19-/m1/s1
• InChIKey: YUNFFDLWPMBXIM-IRMFEDLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aS,8aR,9aR)-3-({[2-(dimethylamino)ethyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,4aS,8aR,9aR)-3-({[2-(dimethylamino)ethyl]amino}methyl)-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164259153
• PubChem CID: 16400623

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.051406
• LogD (pH = 7.4): 0.060963515
• Log P: 2.2798927
• Molar Refractivity: 92.6199 cm^3
• Polarizability: 37.116585 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds