(3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-{[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol

• ChemBase ID: 312813
• Molecular Formular: C20H37N3O13
• Molecular Mass: 527.52008
• Monoisotopic Mass: 527.23263826
• SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1NC)O)O[C@@H]1O[C@@H]([C@@H]([C@H]2[C@@H]1OC1(O2)O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)[C@H](CO)N)O)CO)O)N
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@@H]([C@H]2O)NC)[C@@H]2[C@H]([C@H]1O)OC1(O2)O[C@H]([C@H](CO)N)[C@@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1
• InChIKey: GRRNUXAQVGOGFE-HUCHGKBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-{[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol
• IUPAC Traditional name: (3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-{[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol
• Synonyms: Hygromycin B

Database IDs

• CAS Number: 31282-04-9

CALCULATED PROPERTIES

• Acid pKa: 11.410827
• H Acceptors: 16
• H Donor: 11
• LogD (pH = 5.5): -14.653606
• LogD (pH = 7.4): -10.57404
• Log P: -6.549424
• Molar Refractivity: 114.0538 cm^3
• Polarizability: 48.133503 Å^3
• Polar Surface Area: 272.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base