(1S,2R,3R,4S,5S,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol

• ChemBase ID: 306334
• Molecular Formular: C23H37NO6
• Molecular Mass: 423.54298
• Monoisotopic Mass: 423.26208791
• SMILES: C1C[C@@]2([C@@H]3[C@]4([C@H]1O)[C@H](N(C2)CC)C([C@@H]3OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)CO
• Canonical SMILES: CCN1C[C@]2(CO)CC[C@@H]([C@]34[C@H]1C([C@@H]([C@H]23)OC)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2O)OC)O
• InChI: InChI=1S/C23H37NO6/c1-4-24-9-21(10-25)6-5-14(26)23-12-7-11-13(29-2)8-22(28,15(12)17(11)27)16(20(23)24)18(30-3)19(21)23/h11-20,25-28H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16?,17+,18+,19-,20-,21+,22-,23+/m1/s1
• InChIKey: RQCXQGUVPFYJCE-GUYNHUCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3R,4S,5S,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecane-4,8,16-triol
• IUPAC Traditional name: (1S,2R,3R,4S,5S,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecane-4,8,16-triol
• Synonyms: Neolinine

Database IDs

• CAS Number: 112515-37-4

CALCULATED PROPERTIES

• Acid pKa: 13.814795
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -5.3380365
• LogD (pH = 7.4): -4.0293303
• Log P: -1.960911
• Molar Refractivity: 109.5179 cm^3
• Polarizability: 44.16793 Å^3
• Polar Surface Area: 102.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder