[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[1-[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]butylamino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

C40H60N2O62S16 — CID 22823909

About [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[1-[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]butylamino]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-[1-[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]butylamino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 22823909) has the molecular formula C40H60N2O62S16 and a molecular weight of 2073.94 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[1-[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]butylamino]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-[1-[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]butylamino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 22823909
• Molecular Formula: C40H60N2O62S16
• Molecular Weight: 2073.94 g/mol
• Exact Mass: 2071.71
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[1-[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]butylamino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: CCCC(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/C40H60N2O62S16/c1-2-3-24(41-16-4-8-18(9-5-16)105-39-35(103-119(79,80)81)29(97-113(61,62)63)25(20(91-39)12-85-107(43,44)45)93-37-33(101-117(73,74)75)31(99-115(67,68)69)27(95-111(55,56)57)22(89-37)14-87-109(49,50)51)42-17-6-10-19(11-7-17)106-40-36(104-120(82,83)84)30(98-114(64,65)66)26(21(92-40)13-86-108(46,47)48)94-38-34(102-118(76,77)78)32(100-116(70,71)72)28(96-112(58,59)60)23(90-38)15-88-110(52,53)54/h4-11,20-42H,2-3,12-15H2,1H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)/t20-,21-,22-,23-,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+/m1/s1
• InChIKey: FBMDKIXKJSMVJX-GGXQSOIRSA-N
• XLogP: -6.65
• TPSA: 969.84 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 52
• Rotatable Bonds: 46
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2073.94
LogP ≤ 5	-6.65
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-[1-[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]butylamino]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-[1-[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]butylamino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (CID 22823909) is [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[1-[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]butylamino]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-[1-[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]butylamino]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-[1-[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]butylamino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is CCCC(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-[1-[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]butylamino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The InChIKey is FBMDKIXKJSMVJX-GGXQSOIRSA-N. The full InChI is InChI=1S/C40H60N2O62S16/c1-2-3-24(41-16-4-8-18(9-5-16)105-39-35(103-119(79,80)81)29(97-113(61,62)63)25(20(91-39)12-85-107(43,44)45)93-37-33(101-117(73,74)75)31(99-115(67,68)69)27(95-111(55,56)57)22(89-37)14-87-109(49,50)51)42-17-6-10-19(11-7-17)106-40-36(104-120(82,83)84)30(98-114(64,65)66)26(21(92-40)13-86-108(46,47)48)94-38-34(102-118(76,77)78)32(100-116(70,71)72)28(96-112(58,59)60)23(90-38)15-88-110(52,53)54/h4-11,20-42H,2-3,12-15H2,1H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)/t20-,21-,22-,23-,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[1-[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]butylamino]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-[1-[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]butylamino]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 2073.94 g/mol, XLogP of -6.65, 46 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-[1-[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]butylamino]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 22823909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).