(2S,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-2-hydroxy-4-(hydroxyamino)-3-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]oxy-6-[(hydroxyamino)oxymethyl]oxane-3,4,5-triol

C19H40N4O13 — CID 88899407

About (2S,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-2-hydroxy-4-(hydroxyamino)-3-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]oxy-6-[(hydroxyamino)oxymethyl]oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-2-hydroxy-4-(hydroxyamino)-3-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]oxy-6-[(hydroxyamino)oxymethyl]oxane-3,4,5-triol (PubChem CID 88899407) has the molecular formula C19H40N4O13 and a molecular weight of 532.54 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-2-hydroxy-4-(hydroxyamino)-3-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]oxy-6-[(hydroxyamino)oxymethyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-2-hydroxy-4-(hydroxyamino)-3-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]oxy-6-[(hydroxyamino)oxymethyl]oxane-3,4,5-triol
• PubChem CID: 88899407
• Molecular Formula: C19H40N4O13
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.26
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-2-hydroxy-4-(hydroxyamino)-3-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]oxy-6-[(hydroxyamino)oxymethyl]oxane-3,4,5-triol
• SMILES: CN[C@@H](C)[C@@H](O)[C@H](OCCO)O[C@H]1[C@H](NO)C[C@H](N)C(O[C@H]2O[C@H](CONO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C19H40N4O13/c1-7(21-2)11(25)18(32-4-3-24)36-17-9(22-30)5-8(20)16(15(17)29)35-19-14(28)13(27)12(26)10(34-19)6-33-23-31/h7-19,21-31H,3-6,20H2,1-2H3/t7-,8-,9+,10+,11+,12+,13-,14+,15-,16?,17-,18+,19+/m0/s1
• InChIKey: LPENOHHUCRGLOY-FXZBYWNGSA-N
• XLogP: -5.78
• TPSA: 270.10 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	-5.78
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-2-hydroxy-4-(hydroxyamino)-3-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]oxy-6-[(hydroxyamino)oxymethyl]oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-2-hydroxy-4-(hydroxyamino)-3-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]oxy-6-[(hydroxyamino)oxymethyl]oxane-3,4,5-triol (CID 88899407) is (2S,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-2-hydroxy-4-(hydroxyamino)-3-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]oxy-6-[(hydroxyamino)oxymethyl]oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-2-hydroxy-4-(hydroxyamino)-3-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]oxy-6-[(hydroxyamino)oxymethyl]oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-2-hydroxy-4-(hydroxyamino)-3-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]oxy-6-[(hydroxyamino)oxymethyl]oxane-3,4,5-triol is CN[C@@H](C)[C@@H](O)[C@H](OCCO)O[C@H]1[C@H](NO)C[C@H](N)C(O[C@H]2O[C@H](CONO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-2-hydroxy-4-(hydroxyamino)-3-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]oxy-6-[(hydroxyamino)oxymethyl]oxane-3,4,5-triol?

The InChIKey is LPENOHHUCRGLOY-FXZBYWNGSA-N. The full InChI is InChI=1S/C19H40N4O13/c1-7(21-2)11(25)18(32-4-3-24)36-17-9(22-30)5-8(20)16(15(17)29)35-19-14(28)13(27)12(26)10(34-19)6-33-23-31/h7-19,21-31H,3-6,20H2,1-2H3/t7-,8-,9+,10+,11+,12+,13-,14+,15-,16?,17-,18+,19+/m0/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-2-hydroxy-4-(hydroxyamino)-3-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]oxy-6-[(hydroxyamino)oxymethyl]oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-2-hydroxy-4-(hydroxyamino)-3-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]oxy-6-[(hydroxyamino)oxymethyl]oxane-3,4,5-triol has a molecular weight of 532.54 g/mol, XLogP of -5.78, 14 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2S,3S,4R,6S)-6-amino-2-hydroxy-4-(hydroxyamino)-3-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]oxy-6-[(hydroxyamino)oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 88899407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).