[(2R,5R,6R)-2-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3R,6S)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]oxan-3-yl]oxy-4-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)-5-[(2R,5R,6R)-3,4,5-tris(oxidoperoxysulfanyloxy)-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-3-yl] sulfate

C70H116N5O55S8-7 — CID 59979186

About [(2R,5R,6R)-2-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3R,6S)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]oxan-3-yl]oxy-4-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)-5-[(2R,5R,6R)-3,4,5-tris(oxidoperoxysulfanyloxy)-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-3-yl] sulfate

[(2R,5R,6R)-2-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3R,6S)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]oxan-3-yl]oxy-4-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)-5-[(2R,5R,6R)-3,4,5-tris(oxidoperoxysulfanyloxy)-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-3-yl] sulfate (PubChem CID 59979186) has the molecular formula C70H116N5O55S8-7 and a molecular weight of 2164.21 g/mol. Its IUPAC name is [(2R,5R,6R)-2-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3R,6S)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]oxan-3-yl]oxy-4-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)-5-[(2R,5R,6R)-3,4,5-tris(oxidoperoxysulfanyloxy)-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-3-yl] sulfate.

Molecular Properties

• Compound Name: [(2R,5R,6R)-2-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3R,6S)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]oxan-3-yl]oxy-4-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)-5-[(2R,5R,6R)-3,4,5-tris(oxidoperoxysulfanyloxy)-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-3-yl] sulfate
• PubChem CID: 59979186
• Molecular Formula: C70H116N5O55S8-7
• Molecular Weight: 2164.21 g/mol
• Exact Mass: 2162.42
• IUPAC Name: [(2R,5R,6R)-2-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3R,6S)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]oxan-3-yl]oxy-4-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)-5-[(2R,5R,6R)-3,4,5-tris(oxidoperoxysulfanyloxy)-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-3-yl] sulfate
• SMILES: COCC1O[C@@H](O[C@H]2C(OC)C(OC)[C@@H](O[C@H]3C(OC)C(OC)[C@@H](OC)O[C@@H]3COC)O[C@@H]2COC)C(OC)[C@@H](OC)[C@H]1O[C@@H]1OC(CNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)[C@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OSOO[O-])C(OSOO[O-])C3OSOO[O-])C(OSOO[O-])C2OS(=O)(=O)[O-])[C@H](OC)C1OC
• InChI: InChI=1S/C70H123N5O55S8/c1-93-28-36-47(53(97-5)58(100-8)64(104-12)108-36)115-66-61(103-11)55(99-7)49(38(110-66)30-95-3)116-67-60(102-10)54(98-6)48(37(109-67)29-94-2)114-65-59(101-9)52(96-4)46(35(107-65)27-73-44(78)23-16-14-20-25-71-42(76)22-15-13-19-26-72-43(77)24-18-17-21-41-45-34(33-131-41)74-70(79)75-45)113-69-63(122-138(90,91)92)56(119-133-128-124-81)50(39(111-69)31-105-136(84,85)86)117-68-62(121-135-130-126-83)57(120-134-129-125-82)51(118-132-127-123-80)40(112-68)32-106-137(87,88)89/h34-41,45-69,80-83H,13-33H2,1-12H3,(H,71,76)(H,72,77)(H,73,78)(H2,74,75,79)(H,84,85,86)(H,87,88,89)(H,90,91,92)/p-7/t34?,35?,36-,37?,38-,39-,40-,41?,45?,46+,47-,48+,49-,50-,51-,52+,53?,54+,55?,56?,57?,58?,59?,60?,61?,62?,63?,64+,65+,66-,67+,68-,69-/m1/s1
• InChIKey: HUAMNIAWTXETQU-NOLGWAHOSA-G
• XLogP: -6.35
• TPSA: 743.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 60
• Rotatable Bonds: 68
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2164.21
LogP ≤ 5	-6.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	60

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', '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 [(2R,5R,6R)-2-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3R,6S)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]oxan-3-yl]oxy-4-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)-5-[(2R,5R,6R)-3,4,5-tris(oxidoperoxysulfanyloxy)-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-3-yl] sulfate?

The IUPAC name of [(2R,5R,6R)-2-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3R,6S)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]oxan-3-yl]oxy-4-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)-5-[(2R,5R,6R)-3,4,5-tris(oxidoperoxysulfanyloxy)-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-3-yl] sulfate (CID 59979186) is [(2R,5R,6R)-2-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3R,6S)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]oxan-3-yl]oxy-4-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)-5-[(2R,5R,6R)-3,4,5-tris(oxidoperoxysulfanyloxy)-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-3-yl] sulfate.

What is the SMILES notation for [(2R,5R,6R)-2-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3R,6S)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]oxan-3-yl]oxy-4-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)-5-[(2R,5R,6R)-3,4,5-tris(oxidoperoxysulfanyloxy)-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-3-yl] sulfate?

The canonical SMILES for [(2R,5R,6R)-2-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3R,6S)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]oxan-3-yl]oxy-4-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)-5-[(2R,5R,6R)-3,4,5-tris(oxidoperoxysulfanyloxy)-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-3-yl] sulfate is COCC1O[C@@H](O[C@H]2C(OC)C(OC)[C@@H](O[C@H]3C(OC)C(OC)[C@@H](OC)O[C@@H]3COC)O[C@@H]2COC)C(OC)[C@@H](OC)[C@H]1O[C@@H]1OC(CNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)[C@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OSOO[O-])C(OSOO[O-])C3OSOO[O-])C(OSOO[O-])C2OS(=O)(=O)[O-])[C@H](OC)C1OC.

What is the InChIKey of [(2R,5R,6R)-2-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3R,6S)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]oxan-3-yl]oxy-4-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)-5-[(2R,5R,6R)-3,4,5-tris(oxidoperoxysulfanyloxy)-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-3-yl] sulfate?

The InChIKey is HUAMNIAWTXETQU-NOLGWAHOSA-G. The full InChI is InChI=1S/C70H123N5O55S8/c1-93-28-36-47(53(97-5)58(100-8)64(104-12)108-36)115-66-61(103-11)55(99-7)49(38(110-66)30-95-3)116-67-60(102-10)54(98-6)48(37(109-67)29-94-2)114-65-59(101-9)52(96-4)46(35(107-65)27-73-44(78)23-16-14-20-25-71-42(76)22-15-13-19-26-72-43(77)24-18-17-21-41-45-34(33-131-41)74-70(79)75-45)113-69-63(122-138(90,91)92)56(119-133-128-124-81)50(39(111-69)31-105-136(84,85)86)117-68-62(121-135-130-126-83)57(120-134-129-125-82)51(118-132-127-123-80)40(112-68)32-106-137(87,88)89/h34-41,45-69,80-83H,13-33H2,1-12H3,(H,71,76)(H,72,77)(H,73,78)(H2,74,75,79)(H,84,85,86)(H,87,88,89)(H,90,91,92)/p-7/t34?,35?,36-,37?,38-,39-,40-,41?,45?,46+,47-,48+,49-,50-,51-,52+,53?,54+,55?,56?,57?,58?,59?,60?,61?,62?,63?,64+,65+,66-,67+,68-,69-/m1/s1.

What are the key properties of [(2R,5R,6R)-2-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3R,6S)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]oxan-3-yl]oxy-4-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)-5-[(2R,5R,6R)-3,4,5-tris(oxidoperoxysulfanyloxy)-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-3-yl] sulfate?

[(2R,5R,6R)-2-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3R,6S)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]oxan-3-yl]oxy-4-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)-5-[(2R,5R,6R)-3,4,5-tris(oxidoperoxysulfanyloxy)-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-3-yl] sulfate has a molecular weight of 2164.21 g/mol, XLogP of -6.35, 68 rotatable bonds, 5 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R,6R)-2-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3R,6S)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-[[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]methyl]oxan-3-yl]oxy-4-oxidoperoxysulfanyloxy-6-(sulfonatooxymethyl)-5-[(2R,5R,6R)-3,4,5-tris(oxidoperoxysulfanyloxy)-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-3-yl] sulfate is sourced from PubChem (CID 59979186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).