(2S,6S)-6-[(2S,6R)-2-[(2Z)-2-[2-[(Z)-2-[(2R,4R,5R)-3-acetamido-4-[(1R,3S,4R)-5-carboxylato-2,3,4-trihydroxycyclohexyl]oxy-5-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylideneamino]oxyethoxyimino]ethoxy]-3-methyl-6-(oxidoperoxysulfanyloxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylate

C35H51N3O35S4-6 — CID 91390789

About (2S,6S)-6-[(2S,6R)-2-[(2Z)-2-[2-[(Z)-2-[(2R,4R,5R)-3-acetamido-4-[(1R,3S,4R)-5-carboxylato-2,3,4-trihydroxycyclohexyl]oxy-5-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylideneamino]oxyethoxyimino]ethoxy]-3-methyl-6-(oxidoperoxysulfanyloxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylate

(2S,6S)-6-[(2S,6R)-2-[(2Z)-2-[2-[(Z)-2-[(2R,4R,5R)-3-acetamido-4-[(1R,3S,4R)-5-carboxylato-2,3,4-trihydroxycyclohexyl]oxy-5-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylideneamino]oxyethoxyimino]ethoxy]-3-methyl-6-(oxidoperoxysulfanyloxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylate (PubChem CID 91390789) has the molecular formula C35H51N3O35S4-6 and a molecular weight of 1202.05 g/mol. Its IUPAC name is (2S,6S)-6-[(2S,6R)-2-[(2Z)-2-[2-[(Z)-2-[(2R,4R,5R)-3-acetamido-4-[(1R,3S,4R)-5-carboxylato-2,3,4-trihydroxycyclohexyl]oxy-5-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylideneamino]oxyethoxyimino]ethoxy]-3-methyl-6-(oxidoperoxysulfanyloxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylate.

Molecular Properties

• Compound Name: (2S,6S)-6-[(2S,6R)-2-[(2Z)-2-[2-[(Z)-2-[(2R,4R,5R)-3-acetamido-4-[(1R,3S,4R)-5-carboxylato-2,3,4-trihydroxycyclohexyl]oxy-5-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylideneamino]oxyethoxyimino]ethoxy]-3-methyl-6-(oxidoperoxysulfanyloxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylate
• PubChem CID: 91390789
• Molecular Formula: C35H51N3O35S4-6
• Molecular Weight: 1202.05 g/mol
• Exact Mass: 1201.12
• IUPAC Name: (2S,6S)-6-[(2S,6R)-2-[(2Z)-2-[2-[(Z)-2-[(2R,4R,5R)-3-acetamido-4-[(1R,3S,4R)-5-carboxylato-2,3,4-trihydroxycyclohexyl]oxy-5-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylideneamino]oxyethoxyimino]ethoxy]-3-methyl-6-(oxidoperoxysulfanyloxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylate
• SMILES: CC(=O)NC1[C@H](OC/C=N\OCCO/N=C\CO[C@H]2O[C@H](COSOO[O-])C(OS(=O)(=O)[O-])C(O[C@H]3O[C@H](C(=O)[O-])C(C)C(O)C3O)C2C)OC(COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1CC(C(=O)[O-])[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C35H57N3O35S4/c1-13-21(40)25(44)35(69-27(13)32(47)48)68-26-14(2)33(66-18(11-63-74-73-72-49)28(26)70-76(53,54)55)59-6-4-36-61-8-9-62-37-5-7-60-34-20(38-15(3)39)30(65-17-10-16(31(45)46)22(41)24(43)23(17)42)29(71-77(56,57)58)19(67-34)12-64-75(50,51)52/h4-5,13-14,16-30,33-35,40-44,49H,6-12H2,1-3H3,(H,38,39)(H,45,46)(H,47,48)(H,50,51,52)(H,53,54,55)(H,56,57,58)/p-6/b36-4-,37-5-/t13?,14?,16?,17-,18-,19?,20?,21?,22-,23?,24+,25?,26?,27+,28?,29+,30-,33+,34-,35+/m1/s1
• InChIKey: DMWWAQVRVYTVLO-CUQVTXQCSA-H
• XLogP: -10.59
• TPSA: 568.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 30
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.05
LogP ≤ 5	-10.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-[(2S,6R)-2-[(2Z)-2-[2-[(Z)-2-[(2R,4R,5R)-3-acetamido-4-[(1R,3S,4R)-5-carboxylato-2,3,4-trihydroxycyclohexyl]oxy-5-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylideneamino]oxyethoxyimino]ethoxy]-3-methyl-6-(oxidoperoxysulfanyloxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylate?

The IUPAC name of (2S,6S)-6-[(2S,6R)-2-[(2Z)-2-[2-[(Z)-2-[(2R,4R,5R)-3-acetamido-4-[(1R,3S,4R)-5-carboxylato-2,3,4-trihydroxycyclohexyl]oxy-5-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylideneamino]oxyethoxyimino]ethoxy]-3-methyl-6-(oxidoperoxysulfanyloxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylate (CID 91390789) is (2S,6S)-6-[(2S,6R)-2-[(2Z)-2-[2-[(Z)-2-[(2R,4R,5R)-3-acetamido-4-[(1R,3S,4R)-5-carboxylato-2,3,4-trihydroxycyclohexyl]oxy-5-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylideneamino]oxyethoxyimino]ethoxy]-3-methyl-6-(oxidoperoxysulfanyloxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylate.

What is the SMILES notation for (2S,6S)-6-[(2S,6R)-2-[(2Z)-2-[2-[(Z)-2-[(2R,4R,5R)-3-acetamido-4-[(1R,3S,4R)-5-carboxylato-2,3,4-trihydroxycyclohexyl]oxy-5-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylideneamino]oxyethoxyimino]ethoxy]-3-methyl-6-(oxidoperoxysulfanyloxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylate?

The canonical SMILES for (2S,6S)-6-[(2S,6R)-2-[(2Z)-2-[2-[(Z)-2-[(2R,4R,5R)-3-acetamido-4-[(1R,3S,4R)-5-carboxylato-2,3,4-trihydroxycyclohexyl]oxy-5-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylideneamino]oxyethoxyimino]ethoxy]-3-methyl-6-(oxidoperoxysulfanyloxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylate is CC(=O)NC1[C@H](OC/C=N\OCCO/N=C\CO[C@H]2O[C@H](COSOO[O-])C(OS(=O)(=O)[O-])C(O[C@H]3O[C@H](C(=O)[O-])C(C)C(O)C3O)C2C)OC(COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1CC(C(=O)[O-])[C@@H](O)[C@H](O)C1O.

What is the InChIKey of (2S,6S)-6-[(2S,6R)-2-[(2Z)-2-[2-[(Z)-2-[(2R,4R,5R)-3-acetamido-4-[(1R,3S,4R)-5-carboxylato-2,3,4-trihydroxycyclohexyl]oxy-5-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylideneamino]oxyethoxyimino]ethoxy]-3-methyl-6-(oxidoperoxysulfanyloxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylate?

The InChIKey is DMWWAQVRVYTVLO-CUQVTXQCSA-H. The full InChI is InChI=1S/C35H57N3O35S4/c1-13-21(40)25(44)35(69-27(13)32(47)48)68-26-14(2)33(66-18(11-63-74-73-72-49)28(26)70-76(53,54)55)59-6-4-36-61-8-9-62-37-5-7-60-34-20(38-15(3)39)30(65-17-10-16(31(45)46)22(41)24(43)23(17)42)29(71-77(56,57)58)19(67-34)12-64-75(50,51)52/h4-5,13-14,16-30,33-35,40-44,49H,6-12H2,1-3H3,(H,38,39)(H,45,46)(H,47,48)(H,50,51,52)(H,53,54,55)(H,56,57,58)/p-6/b36-4-,37-5-/t13?,14?,16?,17-,18-,19?,20?,21?,22-,23?,24+,25?,26?,27+,28?,29+,30-,33+,34-,35+/m1/s1.

What are the key properties of (2S,6S)-6-[(2S,6R)-2-[(2Z)-2-[2-[(Z)-2-[(2R,4R,5R)-3-acetamido-4-[(1R,3S,4R)-5-carboxylato-2,3,4-trihydroxycyclohexyl]oxy-5-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylideneamino]oxyethoxyimino]ethoxy]-3-methyl-6-(oxidoperoxysulfanyloxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylate?

(2S,6S)-6-[(2S,6R)-2-[(2Z)-2-[2-[(Z)-2-[(2R,4R,5R)-3-acetamido-4-[(1R,3S,4R)-5-carboxylato-2,3,4-trihydroxycyclohexyl]oxy-5-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylideneamino]oxyethoxyimino]ethoxy]-3-methyl-6-(oxidoperoxysulfanyloxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylate has a molecular weight of 1202.05 g/mol, XLogP of -10.59, 30 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6S)-6-[(2S,6R)-2-[(2Z)-2-[2-[(Z)-2-[(2R,4R,5R)-3-acetamido-4-[(1R,3S,4R)-5-carboxylato-2,3,4-trihydroxycyclohexyl]oxy-5-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylideneamino]oxyethoxyimino]ethoxy]-3-methyl-6-(oxidoperoxysulfanyloxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylate is sourced from PubChem (CID 91390789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).