(4R,5R)-2-{[(1S,2S,3R)-4-amino-3-{[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol

• ChemBase ID: 119544
• Molecular Formular: C21H41N5O7
• Molecular Mass: 475.57954
• Monoisotopic Mass: 475.30059868
• SMILES: [C@H]1([C@H]([C@H](OC2OC(=CCC2N)CN)C(CC1NCC)N)O)OC1C([C@H]([C@](CO1)(O)C)NC)O
• Canonical SMILES: CCNC1CC(N)[C@H]([C@@H]([C@H]1OC1OC[C@]([C@@H](C1O)NC)(C)O)O)OC1OC(=CCC1N)CN
• InChI: InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11?,12?,13?,14-,15?,16+,17-,18+,19?,20?,21-/m0/s1
• InChIKey: CIDUJQMULVCIBT-HPOLTYPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5R)-2-{[(1S,2S,3R)-4-amino-3-{[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol
• IUPAC Traditional name: (4R,5R)-2-{[(1S,2S,3R)-4-amino-3-{[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol
• Synonyms: (2R,3R,5R)-2-(((1S,2S,3R,6R)-4-amino-3-(((2S)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl)oxy)-6-(ethylamino)-2-hydroxycyclohexyl)oxy)-5-methyl-4-(methylamino)tetrahydro-2H-pyran-3,5-diol

Database IDs

• PubChem SID: 162107829
• PubChem CID: 16394581

CALCULATED PROPERTIES

• Acid pKa: 12.548514
• H Acceptors: 12
• H Donor: 8
• LogD (pH = 5.5): -17.568405
• LogD (pH = 7.4): -11.058617
• Log P: -3.529179
• Molar Refractivity: 119.8439 cm^3
• Polarizability: 49.31896 Å^3
• Polar Surface Area: 199.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds