octakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[4-[[4-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyloxan-4-yl] hydrogen sulfate

C80H156N10O36S10 — CID 173423207

IUPACoctakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[4-[[4-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyloxan-4-yl] hydrogen sulfate
SMILESCCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.O=C(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)c1ccc(C(=O)Nc2ccc(S[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)cc2)cc1
InChIInChI=1S/C32H36N2O36S10.8C6H15N/c35-29(33-17-5-9-19(10-6-17)71-31-27(69-79(55,56)57)25(67-77(49,50)51)23(65-75(43,44)45)21(63-31)13-61-73(37,38)39)15-1-2-16(4-3-15)30(36)34-18-7-11-20(12-8-18)72-32-28(70-80(58,59)60)26(68-78(52,53)54)24(66-76(46,47)48)22(64-32)14-62-74(40,41)42;8*1-4-7(5-2)6-3/h1-12,21-28,31-32H,13-14H2,(H,33,35)(H,34,36)(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)(H,58,59,60);8*4-6H2,1-3H3/t21-,22-,23-,24-,25+,26+,27-,28-,31+,32+;;;;;;;;/m1......../s1
InChIKeyYQOIZYOAJUMBLX-AGSZWIOLSA-N
MW2154.83 g/mol
LogP9.38
Rot. Bonds50

About octakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[4-[[4-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyloxan-4-yl] hydrogen sulfate

octakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[4-[[4-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyloxan-4-yl] hydrogen sulfate (PubChem CID 173423207) has the molecular formula C80H156N10O36S10 and a molecular weight of 2154.83 g/mol. Its IUPAC name is octakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[4-[[4-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyloxan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Nameoctakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[4-[[4-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyloxan-4-yl] hydrogen sulfate
PubChem CID173423207
Molecular FormulaC80H156N10O36S10
Molecular Weight2154.83 g/mol
Exact Mass2152.79
IUPAC Nameoctakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[4-[[4-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyloxan-4-yl] hydrogen sulfate
SMILESCCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.O=C(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)c1ccc(C(=O)Nc2ccc(S[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)cc2)cc1
InChIInChI=1S/C32H36N2O36S10.8C6H15N/c35-29(33-17-5-9-19(10-6-17)71-31-27(69-79(55,56)57)25(67-77(49,50)51)23(65-75(43,44)45)21(63-31)13-61-73(37,38)39)15-1-2-16(4-3-15)30(36)34-18-7-11-20(12-8-18)72-32-28(70-80(58,59)60)26(68-78(52,53)54)24(66-76(46,47)48)22(64-32)14-62-74(40,41)42;8*1-4-7(5-2)6-3/h1-12,21-28,31-32H,13-14H2,(H,33,35)(H,34,36)(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)(H,58,59,60);8*4-6H2,1-3H3/t21-,22-,23-,24-,25+,26+,27-,28-,31+,32+;;;;;;;;/m1......../s1
InChIKeyYQOIZYOAJUMBLX-AGSZWIOLSA-N
XLogP9.38
TPSA611.38 Ų
H-Bond Donors10
H-Bond Acceptors38
Rotatable Bonds50
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002154.83
LogP ≤ 59.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze octakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[4-[[4-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyloxan-4-yl] hydrogen sulfate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3,5-bis[[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]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 88715213
tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[3-[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]-3-oxopropanoyl]amino]phenyl]sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 173428064
(2S,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trisulfooxyoxan-2-yl]sulfanylanilino]-4-oxobutanoyl]amino]phenyl]sulfanyl-3,4,5-trisulfooxyoxane-2-carboxylic acid
CID 22824148
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[(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]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid
CID 10606603
N-(4-cyclopentylsulfanylphenyl)-4-(methylsulfonylmethyl)benzamide
CID 37400585
4-(diethylsulfamoyl)-N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 2081481
1-N-cyclopropyl-4-N-[4-(diethylamino)phenyl]benzene-1,4-dicarboxamide
CID 109043408
N-[4-[3-(diethylamino)propanoylamino]phenyl]-4-methylbenzamide
CID 50955133
N-ethyl-4-[(4-methylsulfanylbenzoyl)amino]benzamide
CID 78892378
[(3R,4R,5S,6R)-3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] tetradecanoate
CID 18639327
4-(diethylaminomethyl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]benzamide
CID 55649769
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707

Frequently Asked Questions

What is the IUPAC name of octakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[4-[[4-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyloxan-4-yl] hydrogen sulfate?
The IUPAC name of octakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[4-[[4-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyloxan-4-yl] hydrogen sulfate (CID 173423207) is octakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[4-[[4-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyloxan-4-yl] hydrogen sulfate.
What is the SMILES notation for octakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[4-[[4-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyloxan-4-yl] hydrogen sulfate?
The canonical SMILES for octakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[4-[[4-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyloxan-4-yl] hydrogen sulfate is CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.O=C(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)c1ccc(C(=O)Nc2ccc(S[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)cc2)cc1.
What is the InChIKey of octakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[4-[[4-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyloxan-4-yl] hydrogen sulfate?
The InChIKey is YQOIZYOAJUMBLX-AGSZWIOLSA-N. The full InChI is InChI=1S/C32H36N2O36S10.8C6H15N/c35-29(33-17-5-9-19(10-6-17)71-31-27(69-79(55,56)57)25(67-77(49,50)51)23(65-75(43,44)45)21(63-31)13-61-73(37,38)39)15-1-2-16(4-3-15)30(36)34-18-7-11-20(12-8-18)72-32-28(70-80(58,59)60)26(68-78(52,53)54)24(66-76(46,47)48)22(64-32)14-62-74(40,41)42;8*1-4-7(5-2)6-3/h1-12,21-28,31-32H,13-14H2,(H,33,35)(H,34,36)(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)(H,58,59,60);8*4-6H2,1-3H3/t21-,22-,23-,24-,25+,26+,27-,28-,31+,32+;;;;;;;;/m1......../s1.
What are the key properties of octakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[4-[[4-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyloxan-4-yl] hydrogen sulfate?
octakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[4-[[4-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyloxan-4-yl] hydrogen sulfate has a molecular weight of 2154.83 g/mol, XLogP of 9.38, 50 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6S)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[4-[[4-[[4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]sulfanylphenyl]carbamoyl]benzoyl]amino]phenyl]sulfanyloxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 173423207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).