(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3-(2-hydroxybutoxy)propyl]-2-(hydroxymethyl)-2-(1-hydroxypropyl)oxane-3,4-diol

C28H55N3O16 — CID 167440990

About (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3-(2-hydroxybutoxy)propyl]-2-(hydroxymethyl)-2-(1-hydroxypropyl)oxane-3,4-diol

(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3-(2-hydroxybutoxy)propyl]-2-(hydroxymethyl)-2-(1-hydroxypropyl)oxane-3,4-diol (PubChem CID 167440990) has the molecular formula C28H55N3O16 and a molecular weight of 689.75 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3-(2-hydroxybutoxy)propyl]-2-(hydroxymethyl)-2-(1-hydroxypropyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3-(2-hydroxybutoxy)propyl]-2-(hydroxymethyl)-2-(1-hydroxypropyl)oxane-3,4-diol
• PubChem CID: 167440990
• Molecular Formula: C28H55N3O16
• Molecular Weight: 689.75 g/mol
• Exact Mass: 689.36
• IUPAC Name: (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3-(2-hydroxybutoxy)propyl]-2-(hydroxymethyl)-2-(1-hydroxypropyl)oxane-3,4-diol
• SMILES: CCC(O)COCCC[C@]1(O)[C@H](O)[C@@H](N)[C@@H](OC2[C@@H](CO)O[C@@H](OC3[C@@H](CO)O[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)[C@H]2O)O[C@]1(CO)C(O)CC
• InChI: InChI=1S/C28H55N3O16/c1-3-12(35)10-42-7-5-6-27(41)23(39)18(31)26(47-28(27,11-34)15(36)4-2)46-22-14(9-33)44-25(17(30)20(22)38)45-21-13(8-32)43-24(40)16(29)19(21)37/h12-26,32-41H,3-11,29-31H2,1-2H3/t12?,13-,14-,15?,16-,17-,18-,19-,20-,21?,22?,23-,24-,25+,26+,27+,28-/m1/s1
• InChIKey: BDROERAYJNVWIM-PKEVEDFSSA-N
• XLogP: -6.59
• TPSA: 335.74 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.75
LogP ≤ 5	-6.59
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3-(2-hydroxybutoxy)propyl]-2-(hydroxymethyl)-2-(1-hydroxypropyl)oxane-3,4-diol?

The IUPAC name of (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3-(2-hydroxybutoxy)propyl]-2-(hydroxymethyl)-2-(1-hydroxypropyl)oxane-3,4-diol (CID 167440990) is (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3-(2-hydroxybutoxy)propyl]-2-(hydroxymethyl)-2-(1-hydroxypropyl)oxane-3,4-diol.

What is the SMILES notation for (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3-(2-hydroxybutoxy)propyl]-2-(hydroxymethyl)-2-(1-hydroxypropyl)oxane-3,4-diol?

The canonical SMILES for (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3-(2-hydroxybutoxy)propyl]-2-(hydroxymethyl)-2-(1-hydroxypropyl)oxane-3,4-diol is CCC(O)COCCC[C@]1(O)[C@H](O)[C@@H](N)[C@@H](OC2[C@@H](CO)O[C@@H](OC3[C@@H](CO)O[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)[C@H]2O)O[C@]1(CO)C(O)CC.

What is the InChIKey of (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3-(2-hydroxybutoxy)propyl]-2-(hydroxymethyl)-2-(1-hydroxypropyl)oxane-3,4-diol?

The InChIKey is BDROERAYJNVWIM-PKEVEDFSSA-N. The full InChI is InChI=1S/C28H55N3O16/c1-3-12(35)10-42-7-5-6-27(41)23(39)18(31)26(47-28(27,11-34)15(36)4-2)46-22-14(9-33)44-25(17(30)20(22)38)45-21-13(8-32)43-24(40)16(29)19(21)37/h12-26,32-41H,3-11,29-31H2,1-2H3/t12?,13-,14-,15?,16-,17-,18-,19-,20-,21?,22?,23-,24-,25+,26+,27+,28-/m1/s1.

What are the key properties of (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3-(2-hydroxybutoxy)propyl]-2-(hydroxymethyl)-2-(1-hydroxypropyl)oxane-3,4-diol?

(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3-(2-hydroxybutoxy)propyl]-2-(hydroxymethyl)-2-(1-hydroxypropyl)oxane-3,4-diol has a molecular weight of 689.75 g/mol, XLogP of -6.59, 16 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3-(2-hydroxybutoxy)propyl]-2-(hydroxymethyl)-2-(1-hydroxypropyl)oxane-3,4-diol is sourced from PubChem (CID 167440990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).