(2S)-2-[(2S,3S,6R)-5-[2-[4-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5S,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid

C82H136N6O34 — CID 164928940

About (2S)-2-[(2S,3S,6R)-5-[2-[4-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5S,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[(2S,3S,6R)-5-[2-[4-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5S,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 164928940) has the molecular formula C82H136N6O34 and a molecular weight of 1750.00 g/mol. Its IUPAC name is (2S)-2-[(2S,3S,6R)-5-[2-[4-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5S,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S,3S,6R)-5-[2-[4-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5S,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 164928940
• Molecular Formula: C82H136N6O34
• Molecular Weight: 1750.00 g/mol
• Exact Mass: 1748.91
• IUPAC Name: (2S)-2-[(2S,3S,6R)-5-[2-[4-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5S,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: CC1C[C@@H](O[C@@H]2C(C)CCC[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)Cn2cc(COCCOCCOCCOCCOCCOCCOCCOCc3cn(CC(=O)OC4C(O[C@@H](CC5CCCCC5)C(=O)O)[C@@H](O)[C@H](CO)O[C@H]4O[C@@H]4CCCC(C)[C@H]4O[C@@H]4CC(C)[C@@H](O)[C@H](O)C4O)nn3)nn2)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C82H136N6O34/c1-47-13-11-19-55(73(47)113-57-35-49(3)65(93)71(99)67(57)95)117-81-77(75(69(97)61(43-89)119-81)115-59(79(101)102)37-51-15-7-5-8-16-51)121-63(91)41-87-39-53(83-85-87)45-111-33-31-109-29-27-107-25-23-105-21-22-106-24-26-108-28-30-110-32-34-112-46-54-40-88(86-84-54)42-64(92)122-78-76(116-60(80(103)104)38-52-17-9-6-10-18-52)70(98)62(44-90)120-82(78)118-56-20-12-14-48(2)74(56)114-58-36-50(4)66(94)72(100)68(58)96/h39-40,47-52,55-62,65-78,81-82,89-90,93-100H,5-38,41-46H2,1-4H3,(H,101,102)(H,103,104)/t47?,48?,49?,50?,55-,56-,57-,58-,59+,60+,61+,62+,65-,66-,67?,68?,69+,70+,71+,72+,73-,74-,75?,76?,77?,78?,81-,82-/m1/s1
• InChIKey: GYAUGKKVQZIEOF-XVHDTKDPSA-N
• XLogP: 0.46
• TPSA: 538.60 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 38
• Rotatable Bonds: 51
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1750.00
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,3S,6R)-5-[2-[4-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5S,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The IUPAC name of (2S)-2-[(2S,3S,6R)-5-[2-[4-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5S,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 164928940) is (2S)-2-[(2S,3S,6R)-5-[2-[4-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5S,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid.

What is the SMILES notation for (2S)-2-[(2S,3S,6R)-5-[2-[4-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5S,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The canonical SMILES for (2S)-2-[(2S,3S,6R)-5-[2-[4-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5S,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid is CC1C[C@@H](O[C@@H]2C(C)CCC[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)Cn2cc(COCCOCCOCCOCCOCCOCCOCCOCc3cn(CC(=O)OC4C(O[C@@H](CC5CCCCC5)C(=O)O)[C@@H](O)[C@H](CO)O[C@H]4O[C@@H]4CCCC(C)[C@H]4O[C@@H]4CC(C)[C@@H](O)[C@H](O)C4O)nn3)nn2)C(O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S)-2-[(2S,3S,6R)-5-[2-[4-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5S,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is GYAUGKKVQZIEOF-XVHDTKDPSA-N. The full InChI is InChI=1S/C82H136N6O34/c1-47-13-11-19-55(73(47)113-57-35-49(3)65(93)71(99)67(57)95)117-81-77(75(69(97)61(43-89)119-81)115-59(79(101)102)37-51-15-7-5-8-16-51)121-63(91)41-87-39-53(83-85-87)45-111-33-31-109-29-27-107-25-23-105-21-22-106-24-26-108-28-30-110-32-34-112-46-54-40-88(86-84-54)42-64(92)122-78-76(116-60(80(103)104)38-52-17-9-6-10-18-52)70(98)62(44-90)120-82(78)118-56-20-12-14-48(2)74(56)114-58-36-50(4)66(94)72(100)68(58)96/h39-40,47-52,55-62,65-78,81-82,89-90,93-100H,5-38,41-46H2,1-4H3,(H,101,102)(H,103,104)/t47?,48?,49?,50?,55-,56-,57-,58-,59+,60+,61+,62+,65-,66-,67?,68?,69+,70+,71+,72+,73-,74-,75?,76?,77?,78?,81-,82-/m1/s1.

What are the key properties of (2S)-2-[(2S,3S,6R)-5-[2-[4-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5S,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?

(2S)-2-[(2S,3S,6R)-5-[2-[4-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5S,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 1750.00 g/mol, XLogP of 0.46, 51 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S,3S,6R)-5-[2-[4-[2-[2-[2-[2-[2-[2-[2-[[1-[2-[(2R,5S,6S)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-3-yl]oxy-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-2-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 164928940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).