(2S,5R)-5-acetamido-2-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C79H143N3O31 — CID 162864490

About (2S,5R)-5-acetamido-2-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,5R)-5-acetamido-2-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 162864490) has the molecular formula C79H143N3O31 and a molecular weight of 1631.00 g/mol. Its IUPAC name is (2S,5R)-5-acetamido-2-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-5-acetamido-2-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 162864490
• Molecular Formula: C79H143N3O31
• Molecular Weight: 1631.00 g/mol
• Exact Mass: 1629.97
• IUPAC Name: (2S,5R)-5-acetamido-2-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)[C@H]4O)C3NC(C)=O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)C([C@@H](O)[C@@H](O)CO)O3)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C79H143N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(93)82-50(51(90)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-104-75-67(100)65(98)69(56(45-86)107-75)109-77-68(101)73(113-79(78(102)103)41-52(91)59(80-48(3)88)72(112-79)61(94)53(92)42-83)70(57(46-87)108-77)110-74-60(81-49(4)89)71(63(96)55(44-85)105-74)111-76-66(99)64(97)62(95)54(43-84)106-76/h37,39,50-57,59-77,83-87,90-92,94-101H,5-36,38,40-47H2,1-4H3,(H,80,88)(H,81,89)(H,82,93)(H,102,103)/b39-37+/t50?,51?,52?,53-,54?,55?,56?,57?,59+,60?,61-,62?,63?,64?,65?,66+,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,79-/m0/s1
• InChIKey: BQYSWDAYQYMAJC-CKGSFTMHSA-N
• XLogP: 1.30
• TPSA: 540.58 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 30
• Rotatable Bonds: 58
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1631.00
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-acetamido-2-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,5R)-5-acetamido-2-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 162864490) is (2S,5R)-5-acetamido-2-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-5-acetamido-2-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,5R)-5-acetamido-2-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)[C@H]4O)C3NC(C)=O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)C([C@@H](O)[C@@H](O)CO)O3)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (2S,5R)-5-acetamido-2-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is BQYSWDAYQYMAJC-CKGSFTMHSA-N. The full InChI is InChI=1S/C79H143N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(93)82-50(51(90)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-104-75-67(100)65(98)69(56(45-86)107-75)109-77-68(101)73(113-79(78(102)103)41-52(91)59(80-48(3)88)72(112-79)61(94)53(92)42-83)70(57(46-87)108-77)110-74-60(81-49(4)89)71(63(96)55(44-85)105-74)111-76-66(99)64(97)62(95)54(43-84)106-76/h37,39,50-57,59-77,83-87,90-92,94-101H,5-36,38,40-47H2,1-4H3,(H,80,88)(H,81,89)(H,82,93)(H,102,103)/b39-37+/t50?,51?,52?,53-,54?,55?,56?,57?,59+,60?,61-,62?,63?,64?,65?,66+,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,79-/m0/s1.

What are the key properties of (2S,5R)-5-acetamido-2-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2S,5R)-5-acetamido-2-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1631.00 g/mol, XLogP of 1.30, 58 rotatable bonds, 20 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-acetamido-2-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 162864490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).