tetrasodium;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[[1-[2,2-bis(sulfonatooxymethyl)butyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-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-cyclohexylpropanoate

C43H68N6Na4O23S2 — CID 163200126

About tetrasodium;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[[1-[2,2-bis(sulfonatooxymethyl)butyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-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-cyclohexylpropanoate

tetrasodium;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[[1-[2,2-bis(sulfonatooxymethyl)butyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-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-cyclohexylpropanoate (PubChem CID 163200126) has the molecular formula C43H68N6Na4O23S2 and a molecular weight of 1193.13 g/mol. Its IUPAC name is tetrasodium;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[[1-[2,2-bis(sulfonatooxymethyl)butyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-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-cyclohexylpropanoate.

Molecular Properties

• Compound Name: tetrasodium;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[[1-[2,2-bis(sulfonatooxymethyl)butyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-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-cyclohexylpropanoate
• PubChem CID: 163200126
• Molecular Formula: C43H68N6Na4O23S2
• Molecular Weight: 1193.13 g/mol
• Exact Mass: 1192.34
• IUPAC Name: tetrasodium;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[[1-[2,2-bis(sulfonatooxymethyl)butyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-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-cyclohexylpropanoate
• SMILES: [CH2-]CC(COS(=O)(=O)[O-])(COS(=O)(=O)[O-])Cn1cc(C(=O)NCCNC(=O)C2CC(CC)[C@@H](O[C@@H]3OC(C)[C@@H](O)[C@H](O)C3O)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)C(O[C@@H](CC4CCCCC4)C(=O)[O-])C3NC(C)=O)C2)nn1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C43H71N6O23S2.4Na/c1-5-25-15-26(38(56)44-12-13-45-39(57)27-17-49(48-47-27)19-43(6-2,20-66-73(60,61)62)21-67-74(63,64)65)16-28(36(25)72-42-35(55)34(54)32(52)22(3)68-42)70-41-31(46-23(4)51)37(33(53)30(18-50)71-41)69-29(40(58)59)14-24-10-8-7-9-11-24;;;;/h17,22,24-26,28-37,41-42,50,52-55H,2,5-16,18-21H2,1,3-4H3,(H,44,56)(H,45,57)(H,46,51)(H,58,59)(H,60,61,62)(H,63,64,65);;;;/q-1;4*+1/p-3/t22?,25?,26?,28-,29+,30+,31?,32-,33+,34+,35?,36-,37?,41-,42+;;;;/m1..../s1
• InChIKey: UPAUJGDEKBFKSE-YYKOFHECSA-K
• XLogP: -16.60
• TPSA: 438.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.13
LogP ≤ 5	-16.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 tetrasodium;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[[1-[2,2-bis(sulfonatooxymethyl)butyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-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-cyclohexylpropanoate?

The IUPAC name of tetrasodium;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[[1-[2,2-bis(sulfonatooxymethyl)butyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-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-cyclohexylpropanoate (CID 163200126) is tetrasodium;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[[1-[2,2-bis(sulfonatooxymethyl)butyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-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-cyclohexylpropanoate.

What is the SMILES notation for tetrasodium;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[[1-[2,2-bis(sulfonatooxymethyl)butyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-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-cyclohexylpropanoate?

The canonical SMILES for tetrasodium;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[[1-[2,2-bis(sulfonatooxymethyl)butyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-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-cyclohexylpropanoate is [CH2-]CC(COS(=O)(=O)[O-])(COS(=O)(=O)[O-])Cn1cc(C(=O)NCCNC(=O)C2CC(CC)[C@@H](O[C@@H]3OC(C)[C@@H](O)[C@H](O)C3O)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)C(O[C@@H](CC4CCCCC4)C(=O)[O-])C3NC(C)=O)C2)nn1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[[1-[2,2-bis(sulfonatooxymethyl)butyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-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-cyclohexylpropanoate?

The InChIKey is UPAUJGDEKBFKSE-YYKOFHECSA-K. The full InChI is InChI=1S/C43H71N6O23S2.4Na/c1-5-25-15-26(38(56)44-12-13-45-39(57)27-17-49(48-47-27)19-43(6-2,20-66-73(60,61)62)21-67-74(63,64)65)16-28(36(25)72-42-35(55)34(54)32(52)22(3)68-42)70-41-31(46-23(4)51)37(33(53)30(18-50)71-41)69-29(40(58)59)14-24-10-8-7-9-11-24;;;;/h17,22,24-26,28-37,41-42,50,52-55H,2,5-16,18-21H2,1,3-4H3,(H,44,56)(H,45,57)(H,46,51)(H,58,59)(H,60,61,62)(H,63,64,65);;;;/q-1;4*+1/p-3/t22?,25?,26?,28-,29+,30+,31?,32-,33+,34+,35?,36-,37?,41-,42+;;;;/m1..../s1.

What are the key properties of tetrasodium;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[[1-[2,2-bis(sulfonatooxymethyl)butyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-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-cyclohexylpropanoate?

tetrasodium;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[[1-[2,2-bis(sulfonatooxymethyl)butyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-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-cyclohexylpropanoate has a molecular weight of 1193.13 g/mol, XLogP of -16.60, 26 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[[1-[2,2-bis(sulfonatooxymethyl)butyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-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-cyclohexylpropanoate is sourced from PubChem (CID 163200126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).