(2R,4S,5R,6R)-2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]-15-methylhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]oxy-4-hydroxy-5-[[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C75H137N3O31 — CID 163114100

About (2R,4S,5R,6R)-2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]-15-methylhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]oxy-4-hydroxy-5-[[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4S,5R,6R)-2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]-15-methylhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]oxy-4-hydroxy-5-[[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 163114100) has the molecular formula C75H137N3O31 and a molecular weight of 1576.91 g/mol. Its IUPAC name is (2R,4S,5R,6R)-2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]-15-methylhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]oxy-4-hydroxy-5-[[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]-15-methylhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]oxy-4-hydroxy-5-[[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 163114100
• Molecular Formula: C75H137N3O31
• Molecular Weight: 1576.91 g/mol
• Exact Mass: 1575.92
• IUPAC Name: (2R,4S,5R,6R)-2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]-15-methylhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]oxy-4-hydroxy-5-[[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO[C@]2(C(=O)O)C[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
• InChI: InChI=1S/C75H137N3O31/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-49(83)69(97)77-47(59(89)48(82)35-32-29-26-24-23-25-28-31-34-44(2)3)41-102-71-66(96)64(94)62(92)54(106-71)42-104-74(72(98)99)38-53(57(76-46(5)81)68(108-74)61(91)52(86)40-80)107-75(73(100)101)37-50(84)56(67(109-75)60(90)51(85)39-79)78-55(87)43-103-70-65(95)63(93)58(88)45(4)105-70/h44-45,47-54,56-68,70-71,79-80,82-86,88-96H,6-43H2,1-5H3,(H,76,81)(H,77,97)(H,78,87)(H,98,99)(H,100,101)/t45-,47-,48+,49+,50-,51+,52+,53-,54+,56+,57+,58+,59-,60+,61+,62+,63+,64-,65-,66+,67+,68+,70+,71+,74+,75+/m0/s1
• InChIKey: UQLPKELOEVFQAY-UWQIAFBGSA-N
• XLogP: 0.31
• TPSA: 559.42 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 29
• Rotatable Bonds: 57
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1576.91
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]-15-methylhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]oxy-4-hydroxy-5-[[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]-15-methylhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]oxy-4-hydroxy-5-[[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 163114100) is (2R,4S,5R,6R)-2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]-15-methylhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]oxy-4-hydroxy-5-[[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]-15-methylhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]oxy-4-hydroxy-5-[[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]-15-methylhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]oxy-4-hydroxy-5-[[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO[C@]2(C(=O)O)C[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C.

What is the InChIKey of (2R,4S,5R,6R)-2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]-15-methylhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]oxy-4-hydroxy-5-[[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is UQLPKELOEVFQAY-UWQIAFBGSA-N. The full InChI is InChI=1S/C75H137N3O31/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-49(83)69(97)77-47(59(89)48(82)35-32-29-26-24-23-25-28-31-34-44(2)3)41-102-71-66(96)64(94)62(92)54(106-71)42-104-74(72(98)99)38-53(57(76-46(5)81)68(108-74)61(91)52(86)40-80)107-75(73(100)101)37-50(84)56(67(109-75)60(90)51(85)39-79)78-55(87)43-103-70-65(95)63(93)58(88)45(4)105-70/h44-45,47-54,56-68,70-71,79-80,82-86,88-96H,6-43H2,1-5H3,(H,76,81)(H,77,97)(H,78,87)(H,98,99)(H,100,101)/t45-,47-,48+,49+,50-,51+,52+,53-,54+,56+,57+,58+,59-,60+,61+,62+,63+,64-,65-,66+,67+,68+,70+,71+,74+,75+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]-15-methylhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]oxy-4-hydroxy-5-[[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2R,4S,5R,6R)-2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]-15-methylhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]oxy-4-hydroxy-5-[[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1576.91 g/mol, XLogP of 0.31, 57 rotatable bonds, 21 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]-15-methylhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-4-yl]oxy-4-hydroxy-5-[[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyacetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 163114100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).