(1R,2S,3R,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol

• ChemBase ID: 306348
• Molecular Formular: C23H37NO7
• Molecular Mass: 439.54238
• Monoisotopic Mass: 439.25700253
• SMILES: C1C[C@@]2([C@@H]3[C@]4([C@H]1O)[C@H](N(C2)CC)C([C@@H]3OC)[C@@]1([C@@H]2[C@]4(C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O)CO
• Canonical SMILES: CCN1C[C@]2(CO)CC[C@@H]([C@]34[C@H]1C([C@@H]([C@H]23)OC)[C@@]1(O)C[C@@H]([C@H]2C[C@@]4([C@@H]1[C@H]2O)O)OC)O
• InChI: InChI=1S/C23H37NO7/c1-4-24-9-20(10-25)6-5-13(26)23-18(20)16(31-3)14(19(23)24)21(28)8-12(30-2)11-7-22(23,29)17(21)15(11)27/h11-19,25-29H,4-10H2,1-3H3/t11-,12+,13+,14?,15+,16+,17-,18-,19-,20+,21+,22+,23-/m1/s1
• InChIKey: IVNCQHJFFGCDLK-PCHVQWGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3R,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecane-2,4,8,16-tetrol
• IUPAC Traditional name: (1R,2S,3R,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecane-2,4,8,16-tetrol
• Synonyms: BBP03177

CALCULATED PROPERTIES

• Acid pKa: 13.489558
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -6.1200304
• LogD (pH = 7.4): -4.5918345
• Log P: -2.8591316
• Molar Refractivity: 110.6852 cm^3
• Polarizability: 44.826992 Å^3
• Polar Surface Area: 122.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder