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

C29H38N2O36S10 — CID 13219113

IUPAC[(2S,3R,4S,5R,6R)-2-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyl-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESO=C(CCCC(=O)Nc1ccc(S[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](OS(=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](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1
InChIInChI=1S/C29H38N2O36S10/c32-20(30-14-4-8-16(9-5-14)68-28-26(66-76(52,53)54)24(64-74(46,47)48)22(62-72(40,41)42)18(60-28)12-58-70(34,35)36)2-1-3-21(33)31-15-6-10-17(11-7-15)69-29-27(67-77(55,56)57)25(65-75(49,50)51)23(63-73(43,44)45)19(61-29)13-59-71(37,38)39/h4-11,18-19,22-29H,1-3,12-13H2,(H,30,32)(H,31,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)/t18-,19-,22-,23-,24+,25+,26-,27-,28+,29+/m1/s1
InChIKeyLJGKZMRFCHVSDV-SBPSXAAKSA-N
MW1311.27 g/mol
LogP-2.17
Rot. Bonds28

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

[(2S,3R,4S,5R,6R)-2-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyl-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 13219113) has the molecular formula C29H38N2O36S10 and a molecular weight of 1311.27 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyl-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyl-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
PubChem CID13219113
Molecular FormulaC29H38N2O36S10
Molecular Weight1311.27 g/mol
Exact Mass1309.84
IUPAC Name[(2S,3R,4S,5R,6R)-2-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyl-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESO=C(CCCC(=O)Nc1ccc(S[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](OS(=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](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1
InChIInChI=1S/C29H38N2O36S10/c32-20(30-14-4-8-16(9-5-14)68-28-26(66-76(52,53)54)24(64-74(46,47)48)22(62-72(40,41)42)18(60-28)12-58-70(34,35)36)2-1-3-21(33)31-15-6-10-17(11-7-15)69-29-27(67-77(55,56)57)25(65-75(49,50)51)23(63-73(43,44)45)19(61-29)13-59-71(37,38)39/h4-11,18-19,22-29H,1-3,12-13H2,(H,30,32)(H,31,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)/t18-,19-,22-,23-,24+,25+,26-,27-,28+,29+/m1/s1
InChIKeyLJGKZMRFCHVSDV-SBPSXAAKSA-N
XLogP-2.17
TPSA585.46 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds28
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.27
LogP ≤ 5-2.17
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6R)-2-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyl-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-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyl-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyl-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (CID 13219113) is [(2S,3R,4S,5R,6R)-2-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyl-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyl-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyl-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is O=C(CCCC(=O)Nc1ccc(S[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](OS(=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](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)cc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyl-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The InChIKey is LJGKZMRFCHVSDV-SBPSXAAKSA-N. The full InChI is InChI=1S/C29H38N2O36S10/c32-20(30-14-4-8-16(9-5-14)68-28-26(66-76(52,53)54)24(64-74(46,47)48)22(62-72(40,41)42)18(60-28)12-58-70(34,35)36)2-1-3-21(33)31-15-6-10-17(11-7-15)69-29-27(67-77(55,56)57)25(65-75(49,50)51)23(63-73(43,44)45)19(61-29)13-59-71(37,38)39/h4-11,18-19,22-29H,1-3,12-13H2,(H,30,32)(H,31,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)/t18-,19-,22-,23-,24+,25+,26-,27-,28+,29+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyl-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
[(2S,3R,4S,5R,6R)-2-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyl-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 1311.27 g/mol, XLogP of -2.17, 28 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyl-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 13219113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).