[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,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 173428076

IUPAC[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,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
SMILESO=S(=O)(O)OC[C@H]1O[C@@H](Sc2ccc(NCCCCNc3ccc(S[C@@H]4O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]4OS(=O)(=O)O)cc3)cc2)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C40H60N2O62S16/c43-107(44,45)85-13-21-25(93-37-33(101-117(73,74)75)31(99-115(67,68)69)27(95-111(55,56)57)23(89-37)15-87-109(49,50)51)29(97-113(61,62)63)35(103-119(79,80)81)39(91-21)105-19-7-3-17(4-8-19)41-11-1-2-12-42-18-5-9-20(10-6-18)106-40-36(104-120(82,83)84)30(98-114(64,65)66)26(22(92-40)14-86-108(46,47)48)94-38-34(102-118(76,77)78)32(100-116(70,71)72)28(96-112(58,59)60)24(90-38)16-88-110(52,53)54/h3-10,21-42H,1-2,11-16H2,(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)/t21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+/m1/s1
InChIKeyVIZDWKILELHUCW-SGICITSCSA-N
MW2073.94 g/mol
LogP-7.00
Rot. Bonds47

About [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,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

[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,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 173428076) has the molecular formula C40H60N2O62S16 and a molecular weight of 2073.94 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,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[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,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 CID173428076
Molecular FormulaC40H60N2O62S16
Molecular Weight2073.94 g/mol
Exact Mass2071.71
IUPAC Name[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,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
SMILESO=S(=O)(O)OC[C@H]1O[C@@H](Sc2ccc(NCCCCNc3ccc(S[C@@H]4O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]4OS(=O)(=O)O)cc3)cc2)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C40H60N2O62S16/c43-107(44,45)85-13-21-25(93-37-33(101-117(73,74)75)31(99-115(67,68)69)27(95-111(55,56)57)23(89-37)15-87-109(49,50)51)29(97-113(61,62)63)35(103-119(79,80)81)39(91-21)105-19-7-3-17(4-8-19)41-11-1-2-12-42-18-5-9-20(10-6-18)106-40-36(104-120(82,83)84)30(98-114(64,65)66)26(22(92-40)14-86-108(46,47)48)94-38-34(102-118(76,77)78)32(100-116(70,71)72)28(96-112(58,59)60)24(90-38)16-88-110(52,53)54/h3-10,21-42H,1-2,11-16H2,(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)/t21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+/m1/s1
InChIKeyVIZDWKILELHUCW-SGICITSCSA-N
XLogP-7.00
TPSA969.84 Ų
H-Bond Donors16
H-Bond Acceptors52
Rotatable Bonds47
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002073.94
LogP ≤ 5-7.00
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,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 [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,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 173428076) is [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,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 [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,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 [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,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 O=S(=O)(O)OC[C@H]1O[C@@H](Sc2ccc(NCCCCNc3ccc(S[C@@H]4O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]4OS(=O)(=O)O)cc3)cc2)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,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 VIZDWKILELHUCW-SGICITSCSA-N. The full InChI is InChI=1S/C40H60N2O62S16/c43-107(44,45)85-13-21-25(93-37-33(101-117(73,74)75)31(99-115(67,68)69)27(95-111(55,56)57)23(89-37)15-87-109(49,50)51)29(97-113(61,62)63)35(103-119(79,80)81)39(91-21)105-19-7-3-17(4-8-19)41-11-1-2-12-42-18-5-9-20(10-6-18)106-40-36(104-120(82,83)84)30(98-114(64,65)66)26(22(92-40)14-86-108(46,47)48)94-38-34(102-118(76,77)78)32(100-116(70,71)72)28(96-112(58,59)60)24(90-38)16-88-110(52,53)54/h3-10,21-42H,1-2,11-16H2,(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)/t21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,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?
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,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 -7.00, 47 rotatable bonds, 16 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2S,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 173428076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).