(1S,2R,3R,4S,5R,6S,8S,9S,13R,16S,17R)-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: 201242
• Molecular Formular: C23H37NO4
• Molecular Mass: 391.54418
• Monoisotopic Mass: 391.27225867
• SMILES: [C@@]123C4[C@@H]([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)C
• Canonical SMILES: CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13C4[C@@H]2C[C@@H]1[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-CCIFHLGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3R,4S,5R,6S,8S,9S,13R,16S,17R)-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,2R,3R,4S,5R,6S,8S,9S,13R,16S,17R)-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

Database IDs

• PubChem SID: 164257152
• PubChem CID: 16399809

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

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds