(1S,2R,3R,4S,5S,6S,8S,9S,10R,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol hydrochloride

• ChemBase ID: 119399
• Molecular Formular: C22H36ClNO4
• Molecular Mass: 413.97854
• Monoisotopic Mass: 413.23328632
• SMILES: [C@@]123[C@H]4[C@@H]([C@@]5([C@@H]6[C@H]1C[C@@H]([C@@H]6O)[C@H](C5)OC)O)C[C@@H]2[C@](CN4CC)(CC[C@@H]3O)C.Cl
• Canonical SMILES: CCN1C[C@]2(C)CC[C@@H]([C@]34[C@H]1[C@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2O)OC)O.Cl
• InChI: InChI=1S/C22H35NO4.ClH/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22;/h11-19,24-26H,4-10H2,1-3H3;1H/t11-,12-,13+,14+,15?,16+,17?,18+,19-,20+,21+,22-;/m1./s1
• InChIKey: RDRIPWULNJWHIZ-WPHMLXSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3R,4S,5S,6S,8S,9S,10R,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-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 hydrochloride
• IUPAC Traditional name: karakoline hydrochloride
• Synonyms: (3R,6S,6aS,7R,7aR,8S,9S,10S,11aS,12S,14R)-1-ethyl-10-methoxy-3-methyltetradecahydro-1H-3,6a,12-(epiethane[1,1,2]triyl)-7,9-methanonaphtho[2,3-b]azocine-6,8,11a-triol hydrochloride

Database IDs

• PubChem SID: 162107568
• PubChem CID: 51051780

CALCULATED PROPERTIES

• Acid pKa: 13.8907175
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.718405
• LogD (pH = 7.4): -2.6825907
• Log P: -0.27558076
• Molar Refractivity: 101.7603 cm^3
• Polarizability: 40.967777 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl