(2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-{[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxypropanamide

• ChemBase ID: 312855
• Molecular Formular: C22H43N5O12
• Molecular Mass: 569.60312
• Monoisotopic Mass: 569.29082184
• SMILES: [C@H]1(C[C@@H]([C@H]([C@@H]([C@H]1O[C@H]1OC[C@@]([C@@H]([C@H]1O)NC)(O)C)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CN)O)O)O)N)NC(=O)[C@H](CN)O
• Canonical SMILES: NC[C@@H](C(=O)N[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)O)O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C22H43N5O12/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34)/t7-,8+,9-,10+,11+,12-,13+,14-,15+,16+,17-,18+,20+,21+,22-/m0/s1
• InChIKey: UDIIBEDMEYAVNG-ZKFPOVNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-{[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxypropanamide
• IUPAC Traditional name: (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-{[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxypropanamide
• Synonyms: Isepamicin

Database IDs

• CAS Number: 58152-03-7

CALCULATED PROPERTIES

• Acid pKa: 12.070996
• H Acceptors: 16
• H Donor: 12
• LogD (pH = 5.5): -18.863989
• LogD (pH = 7.4): -13.178538
• Log P: -7.3008504
• Molar Refractivity: 128.4259 cm^3
• Polarizability: 53.860863 Å^3
• Polar Surface Area: 297.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base