(2R,3R,4R,5S)-6-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexane-1,2,3,4,5-pentol

C39H83N3O23 — CID 171850569

About (2R,3R,4R,5S)-6-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexane-1,2,3,4,5-pentol

(2R,3R,4R,5S)-6-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexane-1,2,3,4,5-pentol (PubChem CID 171850569) has the molecular formula C39H83N3O23 and a molecular weight of 962.09 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexane-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-6-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexane-1,2,3,4,5-pentol
• PubChem CID: 171850569
• Molecular Formula: C39H83N3O23
• Molecular Weight: 962.09 g/mol
• Exact Mass: 961.54
• IUPAC Name: (2R,3R,4R,5S)-6-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexane-1,2,3,4,5-pentol
• SMILES: CNCCOCCOCCOCCOCCN(CCOCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C39H83N3O23/c1-40-2-6-58-10-14-62-18-19-63-15-11-59-7-3-41(22-28(46)34(52)37(55)31(49)25-43)4-8-60-12-16-64-20-21-65-17-13-61-9-5-42(23-29(47)35(53)38(56)32(50)26-44)24-30(48)36(54)39(57)33(51)27-45/h28-40,43-57H,2-27H2,1H3/t28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+/m0/s1
• InChIKey: PXYLHUSRBKUQJA-XBTBSUGJSA-N
• XLogP: -9.75
• TPSA: 395.80 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 48
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.09
LogP ≤ 5	-9.75
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexane-1,2,3,4,5-pentol?

The IUPAC name of (2R,3R,4R,5S)-6-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexane-1,2,3,4,5-pentol (CID 171850569) is (2R,3R,4R,5S)-6-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexane-1,2,3,4,5-pentol.

What is the SMILES notation for (2R,3R,4R,5S)-6-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexane-1,2,3,4,5-pentol?

The canonical SMILES for (2R,3R,4R,5S)-6-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexane-1,2,3,4,5-pentol is CNCCOCCOCCOCCOCCN(CCOCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of (2R,3R,4R,5S)-6-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexane-1,2,3,4,5-pentol?

The InChIKey is PXYLHUSRBKUQJA-XBTBSUGJSA-N. The full InChI is InChI=1S/C39H83N3O23/c1-40-2-6-58-10-14-62-18-19-63-15-11-59-7-3-41(22-28(46)34(52)37(55)31(49)25-43)4-8-60-12-16-64-20-21-65-17-13-61-9-5-42(23-29(47)35(53)38(56)32(50)26-44)24-30(48)36(54)39(57)33(51)27-45/h28-40,43-57H,2-27H2,1H3/t28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+/m0/s1.

What are the key properties of (2R,3R,4R,5S)-6-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexane-1,2,3,4,5-pentol?

(2R,3R,4R,5S)-6-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexane-1,2,3,4,5-pentol has a molecular weight of 962.09 g/mol, XLogP of -9.75, 48 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-6-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 171850569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).