(2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(tetracosanoylamino)octoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

C57H105N3O19 — CID 118930012

About (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(tetracosanoylamino)octoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

(2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(tetracosanoylamino)octoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 118930012) has the molecular formula C57H105N3O19 and a molecular weight of 1136.47 g/mol. Its IUPAC name is (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(tetracosanoylamino)octoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(tetracosanoylamino)octoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 118930012
• Molecular Formula: C57H105N3O19
• Molecular Weight: 1136.47 g/mol
• Exact Mass: 1135.73
• IUPAC Name: (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(tetracosanoylamino)octoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCCCC)CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@]3(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C(C[C@H](O)CO)O3)[C@H](O)C(O)[C@@H]2O)C(O)[C@@H]1NC(C)=O
• InChI: InChI=1S/C57H105N3O19/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-46(67)60-40(30-28-10-8-6-2)36-74-54-48(59-39(4)64)50(69)53(44(35-62)76-54)78-55-52(71)51(70)49(68)45(77-55)37-75-57(56(72)73)33-42(66)47(58-38(3)63)43(79-57)32-41(65)34-61/h40-45,47-55,61-62,65-66,68-71H,5-37H2,1-4H3,(H,58,63)(H,59,64)(H,60,67)(H,72,73)/t40?,41-,42+,43?,44?,45?,47+,48-,49-,50?,51?,52-,53+,54+,55-,57+/m0/s1
• InChIKey: HHZBYBZEMHTAOJ-HXRFUHAKSA-N
• XLogP: 4.03
• TPSA: 341.82 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 43
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.47
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(tetracosanoylamino)octoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(tetracosanoylamino)octoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (CID 118930012) is (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(tetracosanoylamino)octoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(tetracosanoylamino)octoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(tetracosanoylamino)octoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid is CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCCCC)CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@]3(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C(C[C@H](O)CO)O3)[C@H](O)C(O)[C@@H]2O)C(O)[C@@H]1NC(C)=O.

What is the InChIKey of (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(tetracosanoylamino)octoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is HHZBYBZEMHTAOJ-HXRFUHAKSA-N. The full InChI is InChI=1S/C57H105N3O19/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-46(67)60-40(30-28-10-8-6-2)36-74-54-48(59-39(4)64)50(69)53(44(35-62)76-54)78-55-52(71)51(70)49(68)45(77-55)37-75-57(56(72)73)33-42(66)47(58-38(3)63)43(79-57)32-41(65)34-61/h40-45,47-55,61-62,65-66,68-71H,5-37H2,1-4H3,(H,58,63)(H,59,64)(H,60,67)(H,72,73)/t40?,41-,42+,43?,44?,45?,47+,48-,49-,50?,51?,52-,53+,54+,55-,57+/m0/s1.

What are the key properties of (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(tetracosanoylamino)octoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

(2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(tetracosanoylamino)octoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1136.47 g/mol, XLogP of 4.03, 43 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(tetracosanoylamino)octoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 118930012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).