(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-(sulfonatoamino)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate

C33H50N3O22S4-3 — CID 91930134

IUPAC(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-(sulfonatoamino)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate
SMILESCO[C@H]1[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc3cccc(NC(=O)CCCCC4CCSS4)c3)O[C@H]2C(=O)[O-])O[C@@H]1CO
InChIInChI=1S/C33H53N3O22S4/c1-53-27-20(13-37)55-32(22(25(27)43)36-61(47,48)49)56-28-26(44)29(58-62(50,51)52)33(57-30(28)31(45)46)54-14-19(39)24(42)23(41)18(38)12-34-15-5-4-6-16(11-15)35-21(40)8-3-2-7-17-9-10-59-60-17/h4-6,11,17-20,22-30,32-34,36-39,41-44H,2-3,7-10,12-14H2,1H3,(H,35,40)(H,45,46)(H,47,48,49)(H,50,51,52)/p-3/t17?,18-,19+,20+,22+,23+,24+,25+,26-,27+,28-,29+,30+,32+,33+/m0/s1
InChIKeyBSLLWTDXDVGUMC-WHOQQOCMSA-K
MW969.03 g/mol
LogP-5.21
Rot. Bonds24

About (2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-(sulfonatoamino)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate

(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-(sulfonatoamino)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate (PubChem CID 91930134) has the molecular formula C33H50N3O22S4-3 and a molecular weight of 969.03 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-(sulfonatoamino)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-(sulfonatoamino)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate
PubChem CID91930134
Molecular FormulaC33H50N3O22S4-3
Molecular Weight969.03 g/mol
Exact Mass968.18
IUPAC Name(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-(sulfonatoamino)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate
SMILESCO[C@H]1[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc3cccc(NC(=O)CCCCC4CCSS4)c3)O[C@H]2C(=O)[O-])O[C@@H]1CO
InChIInChI=1S/C33H53N3O22S4/c1-53-27-20(13-37)55-32(22(25(27)43)36-61(47,48)49)56-28-26(44)29(58-62(50,51)52)33(57-30(28)31(45)46)54-14-19(39)24(42)23(41)18(38)12-34-15-5-4-6-16(11-15)35-21(40)8-3-2-7-17-9-10-59-60-17/h4-6,11,17-20,22-30,32-34,36-39,41-44H,2-3,7-10,12-14H2,1H3,(H,35,40)(H,45,46)(H,47,48,49)(H,50,51,52)/p-3/t17?,18-,19+,20+,22+,23+,24+,25+,26-,27+,28-,29+,30+,32+,33+/m0/s1
InChIKeyBSLLWTDXDVGUMC-WHOQQOCMSA-K
XLogP-5.21
TPSA404.68 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.03
LogP ≤ 5-5.21
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

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 (2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-(sulfonatoamino)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

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
(2S,3S,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-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 118726728
(2S,3R,4S,5R,6R)-6-[(2R,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-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid
CID 101462064
N-[3-[[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide
CID 90260141
tetrasodium;(3R,4S,6R)-4-hydroxy-3-[(2S,4R,5R)-4-hydroxy-5-methoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxy-6-[[(3R,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylate
CID 58805973
4-[3-(3-aminoanilino)-3-oxopropyl]-N,N'-bis(3-aminophenyl)-4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]heptanediamide;5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide
CID 159790227
trisodium;[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-anilino-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3,5-disulfonatooxyoxan-2-yl]methyl sulfate
CID 102462269
N-[2-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]ethyl]-4-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]benzamide
CID 59025285
heptadecasodium;(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate
CID 52918468
N-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide
CID 60517095
5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide
CID 55847390
[3-[[4-[4-[2-carboxy-4-hydroxy-5-(methoxymethylideneamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-[4-(dithiolan-3-yl)butyl]-(oxomethylidene)azanium
CID 59025281

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-(sulfonatoamino)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate?
The IUPAC name of (2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-(sulfonatoamino)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate (CID 91930134) is (2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-(sulfonatoamino)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate.
What is the SMILES notation for (2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-(sulfonatoamino)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate?
The canonical SMILES for (2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-(sulfonatoamino)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate is CO[C@H]1[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc3cccc(NC(=O)CCCCC4CCSS4)c3)O[C@H]2C(=O)[O-])O[C@@H]1CO.
What is the InChIKey of (2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-(sulfonatoamino)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate?
The InChIKey is BSLLWTDXDVGUMC-WHOQQOCMSA-K. The full InChI is InChI=1S/C33H53N3O22S4/c1-53-27-20(13-37)55-32(22(25(27)43)36-61(47,48)49)56-28-26(44)29(58-62(50,51)52)33(57-30(28)31(45)46)54-14-19(39)24(42)23(41)18(38)12-34-15-5-4-6-16(11-15)35-21(40)8-3-2-7-17-9-10-59-60-17/h4-6,11,17-20,22-30,32-34,36-39,41-44H,2-3,7-10,12-14H2,1H3,(H,35,40)(H,45,46)(H,47,48,49)(H,50,51,52)/p-3/t17?,18-,19+,20+,22+,23+,24+,25+,26-,27+,28-,29+,30+,32+,33+/m0/s1.
What are the key properties of (2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-(sulfonatoamino)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate?
(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-(sulfonatoamino)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate has a molecular weight of 969.03 g/mol, XLogP of -5.21, 24 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-(sulfonatoamino)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate is sourced from PubChem (CID 91930134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).