(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[2-[[(2S,3R)-2,3,4-trisulfonatooxybutanoyl]amino]ethylcarbamoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoate

C38H61N3O27S3-4 — CID 171990606

About (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[2-[[(2S,3R)-2,3,4-trisulfonatooxybutanoyl]amino]ethylcarbamoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoate

(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[2-[[(2S,3R)-2,3,4-trisulfonatooxybutanoyl]amino]ethylcarbamoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoate (PubChem CID 171990606) has the molecular formula C38H61N3O27S3-4 and a molecular weight of 1088.10 g/mol. Its IUPAC name is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[2-[[(2S,3R)-2,3,4-trisulfonatooxybutanoyl]amino]ethylcarbamoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoate.

Molecular Properties

• Compound Name: (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[2-[[(2S,3R)-2,3,4-trisulfonatooxybutanoyl]amino]ethylcarbamoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoate
• PubChem CID: 171990606
• Molecular Formula: C38H61N3O27S3-4
• Molecular Weight: 1088.10 g/mol
• Exact Mass: 1087.27
• IUPAC Name: (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[2-[[(2S,3R)-2,3,4-trisulfonatooxybutanoyl]amino]ethylcarbamoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoate
• SMILES: CCC1CC(C(=O)NCCNC(=O)[C@@H](OS(=O)(=O)[O-])[C@@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-])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/C38H65N3O27S3/c1-4-20-13-21(34(48)39-10-11-40-35(49)32(68-71(58,59)60)25(67-70(55,56)57)16-61-69(52,53)54)14-22(31(20)66-38-30(47)29(46)27(44)17(2)62-38)64-37-26(41-18(3)43)33(28(45)24(15-42)65-37)63-23(36(50)51)12-19-8-6-5-7-9-19/h17,19-33,37-38,42,44-47H,4-16H2,1-3H3,(H,39,48)(H,40,49)(H,41,43)(H,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/p-4/t17?,20?,21?,22-,23+,24+,25-,26?,27-,28+,29+,30?,31-,32+,33?,37-,38+/m1/s1
• InChIKey: GRLOGHPEMBKCRU-UATBEPQKSA-J
• XLogP: -6.52
• TPSA: 474.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.10
LogP ≤ 5	-6.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[2-[[(2S,3R)-2,3,4-trisulfonatooxybutanoyl]amino]ethylcarbamoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoate?

The IUPAC name of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[2-[[(2S,3R)-2,3,4-trisulfonatooxybutanoyl]amino]ethylcarbamoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoate (CID 171990606) is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[2-[[(2S,3R)-2,3,4-trisulfonatooxybutanoyl]amino]ethylcarbamoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoate.

What is the SMILES notation for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[2-[[(2S,3R)-2,3,4-trisulfonatooxybutanoyl]amino]ethylcarbamoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoate?

The canonical SMILES for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[2-[[(2S,3R)-2,3,4-trisulfonatooxybutanoyl]amino]ethylcarbamoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoate is CCC1CC(C(=O)NCCNC(=O)[C@@H](OS(=O)(=O)[O-])[C@@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-])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)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[2-[[(2S,3R)-2,3,4-trisulfonatooxybutanoyl]amino]ethylcarbamoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoate?

The InChIKey is GRLOGHPEMBKCRU-UATBEPQKSA-J. The full InChI is InChI=1S/C38H65N3O27S3/c1-4-20-13-21(34(48)39-10-11-40-35(49)32(68-71(58,59)60)25(67-70(55,56)57)16-61-69(52,53)54)14-22(31(20)66-38-30(47)29(46)27(44)17(2)62-38)64-37-26(41-18(3)43)33(28(45)24(15-42)65-37)63-23(36(50)51)12-19-8-6-5-7-9-19/h17,19-33,37-38,42,44-47H,4-16H2,1-3H3,(H,39,48)(H,40,49)(H,41,43)(H,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/p-4/t17?,20?,21?,22-,23+,24+,25-,26?,27-,28+,29+,30?,31-,32+,33?,37-,38+/m1/s1.

What are the key properties of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[2-[[(2S,3R)-2,3,4-trisulfonatooxybutanoyl]amino]ethylcarbamoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoate?

(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[2-[[(2S,3R)-2,3,4-trisulfonatooxybutanoyl]amino]ethylcarbamoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoate has a molecular weight of 1088.10 g/mol, XLogP of -6.52, 25 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[2-[[(2S,3R)-2,3,4-trisulfonatooxybutanoyl]amino]ethylcarbamoyl]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoate is sourced from PubChem (CID 171990606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).