(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,3R)-3-ethyl-5-[4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]butanoyl]-2-[(3S,4S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C40H63N3O15S — CID 158071194

About (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,3R)-3-ethyl-5-[4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]butanoyl]-2-[(3S,4S,6S)-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,3R)-3-ethyl-5-[4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]butanoyl]-2-[(3S,4S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 158071194) has the molecular formula C40H63N3O15S and a molecular weight of 858.02 g/mol. Its IUPAC name is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,3R)-3-ethyl-5-[4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]butanoyl]-2-[(3S,4S,6S)-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,3R)-3-ethyl-5-[4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]butanoyl]-2-[(3S,4S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 158071194
• Molecular Formula: C40H63N3O15S
• Molecular Weight: 858.02 g/mol
• Exact Mass: 857.40
• IUPAC Name: (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,3R)-3-ethyl-5-[4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]butanoyl]-2-[(3S,4S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: CC[C@@H]1CC(C(=O)CCCNC(=O)c2nc(C)cs2)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)C1OC1O[C@@H](C)C(O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C40H63N3O15S/c1-5-23-15-24(25(46)12-9-13-41-36(51)37-42-19(2)18-59-37)16-26(34(23)58-40-33(50)32(49)30(47)20(3)54-40)56-39-29(43-21(4)45)35(31(48)28(17-44)57-39)55-27(38(52)53)14-22-10-7-6-8-11-22/h18,20,22-24,26-35,39-40,44,47-50H,5-17H2,1-4H3,(H,41,51)(H,43,45)(H,52,53)/t20-,23+,24?,26+,27-,28-,29?,30?,31-,32-,33-,34?,35?,39+,40?/m0/s1
• InChIKey: MZBWEPQJRDHZET-VFCNGTBHSA-N
• XLogP: 0.96
• TPSA: 272.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.02
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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,3R)-3-ethyl-5-[4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]butanoyl]-2-[(3S,4S,6S)-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,3R)-3-ethyl-5-[4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]butanoyl]-2-[(3S,4S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 158071194) is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,3R)-3-ethyl-5-[4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]butanoyl]-2-[(3S,4S,6S)-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,3R)-3-ethyl-5-[4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]butanoyl]-2-[(3S,4S,6S)-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,3R)-3-ethyl-5-[4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]butanoyl]-2-[(3S,4S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is CC[C@@H]1CC(C(=O)CCCNC(=O)c2nc(C)cs2)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)C1OC1O[C@@H](C)C(O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,3R)-3-ethyl-5-[4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]butanoyl]-2-[(3S,4S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is MZBWEPQJRDHZET-VFCNGTBHSA-N. The full InChI is InChI=1S/C40H63N3O15S/c1-5-23-15-24(25(46)12-9-13-41-36(51)37-42-19(2)18-59-37)16-26(34(23)58-40-33(50)32(49)30(47)20(3)54-40)56-39-29(43-21(4)45)35(31(48)28(17-44)57-39)55-27(38(52)53)14-22-10-7-6-8-11-22/h18,20,22-24,26-35,39-40,44,47-50H,5-17H2,1-4H3,(H,41,51)(H,43,45)(H,52,53)/t20-,23+,24?,26+,27-,28-,29?,30?,31-,32-,33-,34?,35?,39+,40?/m0/s1.

What are the key properties of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,3R)-3-ethyl-5-[4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]butanoyl]-2-[(3S,4S,6S)-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,3R)-3-ethyl-5-[4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]butanoyl]-2-[(3S,4S,6S)-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 858.02 g/mol, XLogP of 0.96, 18 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,3R)-3-ethyl-5-[4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]butanoyl]-2-[(3S,4S,6S)-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 158071194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).