(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]nonadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C64H120N2O23 — CID 10558362

About (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]nonadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]nonadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 10558362) has the molecular formula C64H120N2O23 and a molecular weight of 1285.65 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]nonadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]nonadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 10558362
• Molecular Formula: C64H120N2O23
• Molecular Weight: 1285.65 g/mol
• Exact Mass: 1284.83
• IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]nonadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C64H120N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-34-36-45(72)60(81)66-43(51(75)44(71)35-33-31-29-27-25-23-17-15-13-11-9-7-5-2)41-84-61-55(79)54(78)57(49(40-69)86-61)87-62-56(80)59(53(77)48(39-68)85-62)89-64(63(82)83)37-46(73)50(65-42(3)70)58(88-64)52(76)47(74)38-67/h43-59,61-62,67-69,71-80H,4-41H2,1-3H3,(H,65,70)(H,66,81)(H,82,83)/t43-,44+,45+,46-,47+,48+,49+,50+,51-,52+,53-,54+,55+,56+,57+,58+,59-,61+,62-,64-/m0/s1
• InChIKey: WKSRRYQCMXGVDJ-NJHQBIJHSA-N
• XLogP: 3.28
• TPSA: 413.87 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 51
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.65
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]nonadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]nonadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 10558362) is (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]nonadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]nonadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]nonadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCCC.

What is the InChIKey of (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]nonadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is WKSRRYQCMXGVDJ-NJHQBIJHSA-N. The full InChI is InChI=1S/C64H120N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-34-36-45(72)60(81)66-43(51(75)44(71)35-33-31-29-27-25-23-17-15-13-11-9-7-5-2)41-84-61-55(79)54(78)57(49(40-69)86-61)87-62-56(80)59(53(77)48(39-68)85-62)89-64(63(82)83)37-46(73)50(65-42(3)70)58(88-64)52(76)47(74)38-67/h43-59,61-62,67-69,71-80H,4-41H2,1-3H3,(H,65,70)(H,66,81)(H,82,83)/t43-,44+,45+,46-,47+,48+,49+,50+,51-,52+,53-,54+,55+,56+,57+,58+,59-,61+,62-,64-/m0/s1.

What are the key properties of (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]nonadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]nonadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1285.65 g/mol, XLogP of 3.28, 51 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]nonadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 10558362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).