(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[1-[2-[(9S)-9-[3-[2-[4-[2-[[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]propanoylamino]-3,10-dioxo-10-phenylmethoxydecoxy]ethyl]triazole-4-carbonyl]amino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C99H154N12O36 — CID 147526846

About (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[1-[2-[(9S)-9-[3-[2-[4-[2-[[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]propanoylamino]-3,10-dioxo-10-phenylmethoxydecoxy]ethyl]triazole-4-carbonyl]amino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[1-[2-[(9S)-9-[3-[2-[4-[2-[[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]propanoylamino]-3,10-dioxo-10-phenylmethoxydecoxy]ethyl]triazole-4-carbonyl]amino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 147526846) has the molecular formula C99H154N12O36 and a molecular weight of 2088.37 g/mol. Its IUPAC name is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[1-[2-[(9S)-9-[3-[2-[4-[2-[[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]propanoylamino]-3,10-dioxo-10-phenylmethoxydecoxy]ethyl]triazole-4-carbonyl]amino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[1-[2-[(9S)-9-[3-[2-[4-[2-[[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]propanoylamino]-3,10-dioxo-10-phenylmethoxydecoxy]ethyl]triazole-4-carbonyl]amino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 147526846
• Molecular Formula: C99H154N12O36
• Molecular Weight: 2088.37 g/mol
• Exact Mass: 2087.06
• IUPAC Name: (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[1-[2-[(9S)-9-[3-[2-[4-[2-[[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]propanoylamino]-3,10-dioxo-10-phenylmethoxydecoxy]ethyl]triazole-4-carbonyl]amino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: CCC1CC(C(=O)CCCNC(=O)c2cn(CCOCCC(=O)CCCCC[C@H](NC(=O)CCOCCn3cc(C(=O)NCCNC(=O)C4CC(CC)[C@@H](O[C@@H]5OC(C)[C@@H](O)[C@H](O)C5O)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)C(O[C@@H](CC6CCCCC6)C(=O)O)C5NC(C)=O)C4)nn3)C(=O)OCc3ccccc3)nn2)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)[C@@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C99H154N12O36/c1-7-60-44-62(46-69(86(60)146-98-84(125)82(123)78(119)53(3)138-98)142-96-76(103-55(5)114)88(80(121)73(50-112)144-96)140-71(93(130)131)42-57-22-13-9-14-23-57)68(117)30-21-33-100-91(128)66-48-110(108-106-66)36-40-135-38-31-64(116)28-19-12-20-29-65(95(134)137-52-59-26-17-11-18-27-59)105-75(118)32-39-136-41-37-111-49-67(107-109-111)92(129)102-35-34-101-90(127)63-45-61(8-2)87(147-99-85(126)83(124)79(120)54(4)139-99)70(47-63)143-97-77(104-56(6)115)89(81(122)74(51-113)145-97)141-72(94(132)133)43-58-24-15-10-16-25-58/h11,17-18,26-27,48-49,53-54,57-58,60-63,65,69-74,76-89,96-99,112-113,119-126H,7-10,12-16,19-25,28-47,50-52H2,1-6H3,(H,100,128)(H,101,127)(H,102,129)(H,103,114)(H,104,115)(H,105,118)(H,130,131)(H,132,133)/t53?,54?,60?,61?,62?,63?,65-,69+,70+,71-,72-,73-,74-,76?,77?,78+,79+,80-,81-,82-,83-,84?,85?,86+,87+,88?,89?,96+,97+,98-,99-/m0/s1
• InChIKey: FMGQJQDJMUUBKP-XHKNMIDQSA-N
• XLogP: -0.09
• TPSA: 684.12 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 40
• Rotatable Bonds: 57
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2088.37
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[1-[2-[(9S)-9-[3-[2-[4-[2-[[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]propanoylamino]-3,10-dioxo-10-phenylmethoxydecoxy]ethyl]triazole-4-carbonyl]amino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The IUPAC name of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[1-[2-[(9S)-9-[3-[2-[4-[2-[[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]propanoylamino]-3,10-dioxo-10-phenylmethoxydecoxy]ethyl]triazole-4-carbonyl]amino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 147526846) is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[1-[2-[(9S)-9-[3-[2-[4-[2-[[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]propanoylamino]-3,10-dioxo-10-phenylmethoxydecoxy]ethyl]triazole-4-carbonyl]amino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

What is the SMILES notation for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[1-[2-[(9S)-9-[3-[2-[4-[2-[[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]propanoylamino]-3,10-dioxo-10-phenylmethoxydecoxy]ethyl]triazole-4-carbonyl]amino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The canonical SMILES for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[1-[2-[(9S)-9-[3-[2-[4-[2-[[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]propanoylamino]-3,10-dioxo-10-phenylmethoxydecoxy]ethyl]triazole-4-carbonyl]amino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is CCC1CC(C(=O)CCCNC(=O)c2cn(CCOCCC(=O)CCCCC[C@H](NC(=O)CCOCCn3cc(C(=O)NCCNC(=O)C4CC(CC)[C@@H](O[C@@H]5OC(C)[C@@H](O)[C@H](O)C5O)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)C(O[C@@H](CC6CCCCC6)C(=O)O)C5NC(C)=O)C4)nn3)C(=O)OCc3ccccc3)nn2)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)[C@@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O.

What is the InChIKey of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[1-[2-[(9S)-9-[3-[2-[4-[2-[[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]propanoylamino]-3,10-dioxo-10-phenylmethoxydecoxy]ethyl]triazole-4-carbonyl]amino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is FMGQJQDJMUUBKP-XHKNMIDQSA-N. The full InChI is InChI=1S/C99H154N12O36/c1-7-60-44-62(46-69(86(60)146-98-84(125)82(123)78(119)53(3)138-98)142-96-76(103-55(5)114)88(80(121)73(50-112)144-96)140-71(93(130)131)42-57-22-13-9-14-23-57)68(117)30-21-33-100-91(128)66-48-110(108-106-66)36-40-135-38-31-64(116)28-19-12-20-29-65(95(134)137-52-59-26-17-11-18-27-59)105-75(118)32-39-136-41-37-111-49-67(107-109-111)92(129)102-35-34-101-90(127)63-45-61(8-2)87(147-99-85(126)83(124)79(120)54(4)139-99)70(47-63)143-97-77(104-56(6)115)89(81(122)74(51-113)145-97)141-72(94(132)133)43-58-24-15-10-16-25-58/h11,17-18,26-27,48-49,53-54,57-58,60-63,65,69-74,76-89,96-99,112-113,119-126H,7-10,12-16,19-25,28-47,50-52H2,1-6H3,(H,100,128)(H,101,127)(H,102,129)(H,103,114)(H,104,115)(H,105,118)(H,130,131)(H,132,133)/t53?,54?,60?,61?,62?,63?,65-,69+,70+,71-,72-,73-,74-,76?,77?,78+,79+,80-,81-,82-,83-,84?,85?,86+,87+,88?,89?,96+,97+,98-,99-/m0/s1.

What are the key properties of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[1-[2-[(9S)-9-[3-[2-[4-[2-[[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]propanoylamino]-3,10-dioxo-10-phenylmethoxydecoxy]ethyl]triazole-4-carbonyl]amino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[1-[2-[(9S)-9-[3-[2-[4-[2-[[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]propanoylamino]-3,10-dioxo-10-phenylmethoxydecoxy]ethyl]triazole-4-carbonyl]amino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 2088.37 g/mol, XLogP of -0.09, 57 rotatable bonds, 18 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[[1-[2-[(9S)-9-[3-[2-[4-[2-[[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]propanoylamino]-3,10-dioxo-10-phenylmethoxydecoxy]ethyl]triazole-4-carbonyl]amino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 147526846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).