(1R,2R,5S,7R,8R,9R,10R,13R,16S,17R)-7-(acetyloxy)-11-ethyl-13-methyl-6-methylidene-4-oxo-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-16-yl acetate hydrochloride

• ChemBase ID: 206850
• Molecular Formular: C26H36ClNO5
• Molecular Mass: 478.02074
• Monoisotopic Mass: 477.22820094
• SMILES: [C@@]123[C@H]4[C@@H]([C@@]56[C@H]1CC(=O)[C@H](C(=C)[C@H]5OC(=O)C)C6)C[C@@H]2[C@](CN4CC)(CC[C@@H]3OC(=O)C)C.Cl
• Canonical SMILES: CCN1C[C@]2(C)CC[C@@H]([C@]34[C@H]1[C@H](C[C@H]23)[C@]12[C@H]4CC(=O)[C@@H](C1)C(=C)[C@H]2OC(=O)C)OC(=O)C.Cl
• InChI: InChI=1S/C26H35NO5.ClH/c1-6-27-12-24(5)8-7-21(31-14(3)28)26-19(24)9-17(22(26)27)25-11-16(18(30)10-20(25)26)13(2)23(25)32-15(4)29;/h16-17,19-23H,2,6-12H2,1,3-5H3;1H/t16-,17-,19?,20+,21-,22+,23+,24-,25-,26-;/m0./s1
• InChIKey: UEIJUZBGMKTQSD-BBEQAPIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,7R,8R,9R,10R,13R,16S,17R)-7-(acetyloxy)-11-ethyl-13-methyl-6-methylidene-4-oxo-11-azahexacyclo[7.7.2.1^5,^8.0^1,^1^0.0^2,^8.0^1^3,^1^7]nonadecan-16-yl acetate hydrochloride
• IUPAC Traditional name: (1R,2R,5S,7R,8R,9R,10R,13R,16S,17R)-7-(acetyloxy)-11-ethyl-13-methyl-6-methylidene-4-oxo-11-azahexacyclo[7.7.2.1^5,^8.0^1,^1^0.0^2,^8.0^1^3,^1^7]nonadecan-16-yl acetate hydrochloride

Database IDs

• PubChem SID: 164262760
• PubChem CID: 52994011

CALCULATED PROPERTIES

• Acid pKa: 14.641776
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6237974
• LogD (pH = 7.4): -0.47854704
• Log P: 1.7986513
• Molar Refractivity: 117.0664 cm^3
• Polarizability: 47.151314 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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