sodium 11-[hexadecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]undecanoate

C39H74NNaO13 — CID 101127532

About sodium 11-[hexadecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]undecanoate

sodium 11-[hexadecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]undecanoate (PubChem CID 101127532) has the molecular formula C39H74NNaO13 and a molecular weight of 788.00 g/mol. Its IUPAC name is sodium 11-[hexadecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]undecanoate.

Molecular Properties

• Compound Name: sodium 11-[hexadecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]undecanoate
• PubChem CID: 101127532
• Molecular Formula: C39H74NNaO13
• Molecular Weight: 788.00 g/mol
• Exact Mass: 787.51
• IUPAC Name: sodium 11-[hexadecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]undecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCC(=O)[O-])C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.[Na+]
• InChI: InChI=1S/C39H75NO13.Na/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-23-32(45)40(25-22-19-16-13-12-15-18-21-24-33(46)47)26-29(43)34(48)38(30(44)27-41)53-39-37(51)36(50)35(49)31(28-42)52-39;/h29-31,34-39,41-44,48-51H,2-28H2,1H3,(H,46,47);/q;+1/p-1/t29-,30+,31+,34+,35-,36-,37+,38+,39-;/m0./s1
• InChIKey: PMWRBFCTSFNJDS-NUNQKMOHSA-M
• XLogP: -1.18
• TPSA: 240.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.00
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 11-[hexadecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]undecanoate?

The IUPAC name of sodium 11-[hexadecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]undecanoate (CID 101127532) is sodium 11-[hexadecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]undecanoate.

What is the SMILES notation for sodium 11-[hexadecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]undecanoate?

The canonical SMILES for sodium 11-[hexadecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]undecanoate is CCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCC(=O)[O-])C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.[Na+].

What is the InChIKey of sodium 11-[hexadecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]undecanoate?

The InChIKey is PMWRBFCTSFNJDS-NUNQKMOHSA-M. The full InChI is InChI=1S/C39H75NO13.Na/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-23-32(45)40(25-22-19-16-13-12-15-18-21-24-33(46)47)26-29(43)34(48)38(30(44)27-41)53-39-37(51)36(50)35(49)31(28-42)52-39;/h29-31,34-39,41-44,48-51H,2-28H2,1H3,(H,46,47);/q;+1/p-1/t29-,30+,31+,34+,35-,36-,37+,38+,39-;/m0./s1.

What are the key properties of sodium 11-[hexadecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]undecanoate?

sodium 11-[hexadecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]undecanoate has a molecular weight of 788.00 g/mol, XLogP of -1.18, 34 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 11-[hexadecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]undecanoate is sourced from PubChem (CID 101127532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).