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

C74H133N3O31 — CID 100983707

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

(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2R,3S)-3-hydroxy-2-(octadecanoylamino)nonadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 100983707) has the molecular formula C74H133N3O31 and a molecular weight of 1560.87 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2R,3S)-3-hydroxy-2-(octadecanoylamino)nonadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2R,3S)-3-hydroxy-2-(octadecanoylamino)nonadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 100983707
• Molecular Formula: C74H133N3O31
• Molecular Weight: 1560.87 g/mol
• Exact Mass: 1559.89
• IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2R,3S)-3-hydroxy-2-(octadecanoylamino)nonadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H](C(O)C(O)CO)O3)[C@H]2O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C74H133N3O31/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-53(88)77-45(46(85)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)42-99-70-62(95)60(93)64(51(40-81)102-70)104-72-63(96)68(108-74(73(97)98)36-47(86)54(75-43(3)83)67(107-74)56(89)48(87)37-78)65(52(41-82)103-72)105-69-55(76-44(4)84)66(58(91)50(39-80)100-69)106-71-61(94)59(92)57(90)49(38-79)101-71/h32,34,45-52,54-72,78-82,85-87,89-96H,5-31,33,35-42H2,1-4H3,(H,75,83)(H,76,84)(H,77,88)(H,97,98)/b34-32+/t45-,46+,47+,48?,49-,50-,51-,52-,54-,55-,56?,57+,58+,59+,60+,61-,62-,63-,64-,65+,66-,67-,68-,69+,70-,71+,72+,74+/m1/s1
• InChIKey: ZGIBPFYXTNJUSM-STBNTHNRSA-N
• XLogP: -0.65
• TPSA: 540.58 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 30
• Rotatable Bonds: 53
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1560.87
LogP ≤ 5	-0.65
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,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2R,3S)-3-hydroxy-2-(octadecanoylamino)nonadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2R,3S)-3-hydroxy-2-(octadecanoylamino)nonadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 100983707) is (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2R,3S)-3-hydroxy-2-(octadecanoylamino)nonadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

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

The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2R,3S)-3-hydroxy-2-(octadecanoylamino)nonadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CCCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H](C(O)C(O)CO)O3)[C@H]2O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC.

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

The InChIKey is ZGIBPFYXTNJUSM-STBNTHNRSA-N. The full InChI is InChI=1S/C74H133N3O31/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-53(88)77-45(46(85)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)42-99-70-62(95)60(93)64(51(40-81)102-70)104-72-63(96)68(108-74(73(97)98)36-47(86)54(75-43(3)83)67(107-74)56(89)48(87)37-78)65(52(41-82)103-72)105-69-55(76-44(4)84)66(58(91)50(39-80)100-69)106-71-61(94)59(92)57(90)49(38-79)101-71/h32,34,45-52,54-72,78-82,85-87,89-96H,5-31,33,35-42H2,1-4H3,(H,75,83)(H,76,84)(H,77,88)(H,97,98)/b34-32+/t45-,46+,47+,48?,49-,50-,51-,52-,54-,55-,56?,57+,58+,59+,60+,61-,62-,63-,64-,65+,66-,67-,68-,69+,70-,71+,72+,74+/m1/s1.

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

(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2R,3S)-3-hydroxy-2-(octadecanoylamino)nonadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 1560.87 g/mol, XLogP of -0.65, 53 rotatable bonds, 20 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2R,3S)-3-hydroxy-2-(octadecanoylamino)nonadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 100983707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).