[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[10-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-10-oxodecanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

C46H68N2O64S16 — CID 22823911

About [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[10-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-10-oxodecanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[10-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-10-oxodecanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 22823911) has the molecular formula C46H68N2O64S16 and a molecular weight of 2186.07 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[10-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-10-oxodecanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[10-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-10-oxodecanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 22823911
• Molecular Formula: C46H68N2O64S16
• Molecular Weight: 2186.07 g/mol
• Exact Mass: 2183.77
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[10-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-10-oxodecanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: O=C(CCCCCCCCC(=O)Nc1ccc(S[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1)Nc1ccc(S[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1
• InChI: InChI=1S/C46H68N2O64S16/c49-29(47-21-9-13-23(14-10-21)113-45-41(111-127(87,88)89)35(105-121(69,70)71)31(25(99-45)17-93-115(51,52)53)101-43-39(109-125(81,82)83)37(107-123(75,76)77)33(103-119(63,64)65)27(97-43)19-95-117(57,58)59)7-5-3-1-2-4-6-8-30(50)48-22-11-15-24(16-12-22)114-46-42(112-128(90,91)92)36(106-122(72,73)74)32(26(100-46)18-94-116(54,55)56)102-44-40(110-126(84,85)86)38(108-124(78,79)80)34(104-120(66,67)68)28(98-44)20-96-118(60,61)62/h9-16,25-28,31-46H,1-8,17-20H2,(H,47,49)(H,48,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)/t25-,26-,27-,28-,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,42-,43-,44-,45+,46+/m1/s1
• InChIKey: VHZBTEBIQYKYRM-XKRQUVESSA-N
• XLogP: -5.60
• TPSA: 1003.98 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 52
• Rotatable Bonds: 51
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2186.07
LogP ≤ 5	-5.60
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[10-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-10-oxodecanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[10-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-10-oxodecanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (CID 22823911) is [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[10-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-10-oxodecanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[10-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-10-oxodecanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[10-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-10-oxodecanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is O=C(CCCCCCCCC(=O)Nc1ccc(S[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1)Nc1ccc(S[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[10-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-10-oxodecanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The InChIKey is VHZBTEBIQYKYRM-XKRQUVESSA-N. The full InChI is InChI=1S/C46H68N2O64S16/c49-29(47-21-9-13-23(14-10-21)113-45-41(111-127(87,88)89)35(105-121(69,70)71)31(25(99-45)17-93-115(51,52)53)101-43-39(109-125(81,82)83)37(107-123(75,76)77)33(103-119(63,64)65)27(97-43)19-95-117(57,58)59)7-5-3-1-2-4-6-8-30(50)48-22-11-15-24(16-12-22)114-46-42(112-128(90,91)92)36(106-122(72,73)74)32(26(100-46)18-94-116(54,55)56)102-44-40(110-126(84,85)86)38(108-124(78,79)80)34(104-120(66,67)68)28(98-44)20-96-118(60,61)62/h9-16,25-28,31-46H,1-8,17-20H2,(H,47,49)(H,48,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)/t25-,26-,27-,28-,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,42-,43-,44-,45+,46+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[10-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-10-oxodecanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[10-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-10-oxodecanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 2186.07 g/mol, XLogP of -5.60, 51 rotatable bonds, 16 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[10-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylanilino]-10-oxodecanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 22823911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).