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

• ChemBase ID: 205083
• Molecular Formular: C22H36ClNO5
• Molecular Mass: 429.97794
• Monoisotopic Mass: 429.22820094
• SMILES: C123[C@@H]4C([C@@]5([C@@H]6[C@H]1C[C@@H]([C@@H]6OC)[C@H](C5)OC)O)C[C@@H]2[C@](CN4CC)(CC[C@@H]3O)O.Cl
• Canonical SMILES: CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3C13[C@@H]4C2C[C@@H]1[C@@](CN4CC)(O)CC[C@@H]3O)OC.Cl
• InChI: InChI=1S/C22H35NO5.ClH/c1-4-23-10-20(25)6-5-16(24)22-12-7-11-14(27-2)9-21(26,17(12)18(11)28-3)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: SRYHUSWOLJJIKT-FHEMEINLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260993
• PubChem CID: 52993974

CALCULATED PROPERTIES

• Acid pKa: 13.772789
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.4151254
• LogD (pH = 7.4): -3.18356
• Log P: -1.0138474
• Molar Refractivity: 103.4875 cm^3
• Polarizability: 41.68246 Å^3
• Polar Surface Area: 82.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Diastereomers
• Classification: Rare Genuine Natural Compounds