(2R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1S,3S,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2S,3R,4R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol tris(sulfuric acid) trihydrate

• ChemBase ID: 119247
• Molecular Formular: C23H58N6O28S3
• Molecular Mass: 962.92502
• Monoisotopic Mass: 962.24611825
• SMILES: C1([C@H](O[C@@H]2[C@@H]([C@H](C([C@H](O2)CN)O)O)N)[C@H](CC([C@@H]1O)N)N)O[C@H]1[C@@H]([C@H](O[C@H]2[C@@H]([C@H](C([C@@H](O2)CN)O)O)N)[C@H](O1)CO)O.S(=O)(=O)(O)O.S(=O)(=O)(O)O.S(=O)(=O)(O)O.O.O.O
• Canonical SMILES: OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H](CN)C([C@@H]([C@H]1N)O)O)O)OC1[C@@H](O)C(N)C[C@@H]([C@H]1O[C@H]1O[C@H](CN)C([C@@H]([C@H]1N)O)O)N.O.O.O
• InChI: InChI=1S/C23H46N6O13.3H2O4S.3H2O/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;3*1-5(2,3)4;;;/h5-23,30-36H,1-4,24-29H2;3*(H2,1,2,3,4);3*1H2/t5?,6-,7+,8-,9+,10+,11+,12-,13?,14?,15+,16+,17+,18-,19+,20?,21+,22-,23-;;;;;;/m0....../s1
• InChIKey: YFVKNPTWRZMSDO-DRQVNUFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1S,3S,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2S,3R,4R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol tris(sulfuric acid) trihydrate
• IUPAC Traditional name: (2R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1S,3S,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2S,3R,4R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol tris(sulfuric acid) trihydrate
• Synonyms: (2S,3S,4R,5R)-5-amino-2-(aminomethyl)-6-(((2R,3S,4R,5S)-5-(((1S,2R,3S,5R,6S)-3,5-diamino-2-(((2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxytetrahydro-2H-pyran-2-yl)oxy)-6-hydroxycyclohexyl)oxy )-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl)oxy)t etrahydro-2H-pyran-3,4-diol tris(sulfate) trihydrate

Database IDs

• PubChem SID: 162107794
• PubChem CID: 71300293

CALCULATED PROPERTIES

• Acid pKa: 12.291083
• H Acceptors: 19
• H Donor: 13
• LogD (pH = 5.5): -24.511583
• LogD (pH = 7.4): -15.933928
• Log P: -8.415177
• Molar Refractivity: 135.9003 cm^3
• Polarizability: 58.22208 Å^3
• Polar Surface Area: 353.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 3 H2SO4, 3 H2O