(1S,4S,5R,6S,8S,9S,10R,13R,16S)-11-ethyl-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,16-diol

• ChemBase ID: 119396
• Molecular Formular: C23H37NO4
• Molecular Mass: 391.54418
• Monoisotopic Mass: 391.27225867
• SMILES: [C@@]123[C@H]4[C@@H]([C@@]5(C6C1C[C@@H]([C@@H]6OC)[C@H](C5)OC)O)CC2[C@](CN4CC)(CC[C@@H]3O)C
• Canonical SMILES: CO[C@H]1C[C@@]2(O)C3[C@H]([C@@H]1CC3[C@@]13[C@H]4[C@@H]2CC1[C@@](CN4CC)(C)CC[C@@H]3O)OC
• InChI: InChI=1S/C23H37NO4/c1-5-24-11-21(2)7-6-17(25)23-13-8-12-15(27-3)10-22(26,18(13)19(12)28-4)14(20(23)24)9-16(21)23/h12-20,25-26H,5-11H2,1-4H3/t12-,13?,14+,15+,16?,17+,18?,19+,20-,21+,22+,23-/m1/s1
• InChIKey: PEUHZLSMLRCFJM-RRSXYISTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,5R,6S,8S,9S,10R,13R,16S)-11-ethyl-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecane-8,16-diol
• IUPAC Traditional name: (1S,4S,5R,6S,8S,9S,10R,13R,16S)-11-ethyl-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecane-8,16-diol
• Synonyms: (3R,6S,6aS,8S,9R,10S,11aS,12S)-1-ethyl-8,10-dimethoxy-3-methyltetradecahydro-1H-3,6a,12-(epiethane[1,1,2]triyl)-7,9-methanonaphtho[2,3-b]azocine-6,11a-diol

Database IDs

• PubChem SID: 162107864
• PubChem CID: 25083394

CALCULATED PROPERTIES

• Acid pKa: 14.008909
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0752785
• LogD (pH = 7.4): -2.0394642
• Log P: 0.36754575
• Molar Refractivity: 106.5115 cm^3
• Polarizability: 42.877216 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true