trisodium;(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate

C34H50N3Na3O23S4 — CID 118726741

IUPACtrisodium;(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate
SMILESCC(=O)N[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1O.[Na+].[Na+].[Na+]
InChIInChI=1S/C34H53N3O23S4.3Na/c1-15(38)36-23-29(58-34-28(46)30(60-64(52,53)54)27(45)31(59-34)32(47)48)26(44)21(14-56-63(49,50)51)57-33(23)55-13-20(40)25(43)24(42)19(39)12-35-16-5-4-6-17(11-16)37-22(41)8-3-2-7-18-9-10-61-62-18;;;/h4-6,11,18-21,23-31,33-35,39-40,42-46H,2-3,7-10,12-14H2,1H3,(H,36,38)(H,37,41)(H,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3/t18?,19-,20+,21+,23+,24+,25+,26-,27-,28+,29+,30-,31-,33-,34+;;;/m0.../s1
InChIKeyOQEGTQHMAUNVQF-PDCPIDKBSA-K
MW1066.01 g/mol
LogP-14.28
Rot. Bonds24

About trisodium;(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate

trisodium;(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate (PubChem CID 118726741) has the molecular formula C34H50N3Na3O23S4 and a molecular weight of 1066.01 g/mol. Its IUPAC name is trisodium;(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate.

Molecular Properties

Compound Nametrisodium;(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate
PubChem CID118726741
Molecular FormulaC34H50N3Na3O23S4
Molecular Weight1066.01 g/mol
Exact Mass1065.14
IUPAC Nametrisodium;(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate
SMILESCC(=O)N[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1O.[Na+].[Na+].[Na+]
InChIInChI=1S/C34H53N3O23S4.3Na/c1-15(38)36-23-29(58-34-28(46)30(60-64(52,53)54)27(45)31(59-34)32(47)48)26(44)21(14-56-63(49,50)51)57-33(23)55-13-20(40)25(43)24(42)19(39)12-35-16-5-4-6-17(11-16)37-22(41)8-3-2-7-18-9-10-61-62-18;;;/h4-6,11,18-21,23-31,33-35,39-40,42-46H,2-3,7-10,12-14H2,1H3,(H,36,38)(H,37,41)(H,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3/t18?,19-,20+,21+,23+,24+,25+,26-,27-,28+,29+,30-,31-,33-,34+;;;/m0.../s1
InChIKeyOQEGTQHMAUNVQF-PDCPIDKBSA-K
XLogP-14.28
TPSA421.75 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.01
LogP ≤ 5-14.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze trisodium;(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trisodium;(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate?
The IUPAC name of trisodium;(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate (CID 118726741) is trisodium;(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate.
What is the SMILES notation for trisodium;(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate?
The canonical SMILES for trisodium;(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate is CC(=O)N[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate?
The InChIKey is OQEGTQHMAUNVQF-PDCPIDKBSA-K. The full InChI is InChI=1S/C34H53N3O23S4.3Na/c1-15(38)36-23-29(58-34-28(46)30(60-64(52,53)54)27(45)31(59-34)32(47)48)26(44)21(14-56-63(49,50)51)57-33(23)55-13-20(40)25(43)24(42)19(39)12-35-16-5-4-6-17(11-16)37-22(41)8-3-2-7-18-9-10-61-62-18;;;/h4-6,11,18-21,23-31,33-35,39-40,42-46H,2-3,7-10,12-14H2,1H3,(H,36,38)(H,37,41)(H,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3/t18?,19-,20+,21+,23+,24+,25+,26-,27-,28+,29+,30-,31-,33-,34+;;;/m0.../s1.
What are the key properties of trisodium;(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate?
trisodium;(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate has a molecular weight of 1066.01 g/mol, XLogP of -14.28, 24 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate is sourced from PubChem (CID 118726741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).