(3aR,8aR,9aR)-3-({ethyl[(2S)-2-hydroxy-2-phenylpropyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one hydrochloride

• ChemBase ID: 187973
• Molecular Formular: C26H38ClNO3
• Molecular Mass: 448.03782
• Monoisotopic Mass: 447.25402176
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN(C[C@](c1ccccc1)(O)C)CC.Cl
• Canonical SMILES: CCN(C[C@](c1ccccc1)(O)C)CC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C.Cl
• InChI: InChI=1S/C26H37NO3.ClH/c1-5-27(17-26(4,29)19-11-7-6-8-12-19)16-21-20-14-22-18(2)10-9-13-25(22,3)15-23(20)30-24(21)28;/h6-8,11-12,20-23,29H,2,5,9-10,13-17H2,1,3-4H3;1H/t20-,21?,22?,23-,25-,26-;/m1./s1
• InChIKey: FQJXSJDZBXBBBX-WJQKRTJNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243883
• PubChem CID: 52993564

CALCULATED PROPERTIES

• Acid pKa: 13.949474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0148144
• LogD (pH = 7.4): 2.3662024
• Log P: 4.3758187
• Molar Refractivity: 119.8574 cm^3
• Polarizability: 47.646645 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds