(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C50H64N4O23S — CID 102000300

IUPAC(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](OCCCCCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)O)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O
InChIInChI=1S/C50H64N4O23S/c1-21(58)53-37-43(75-47-41(66)44(40(65)34(20-57)74-47)77-50(48(69)70)17-29(61)36(51)42(76-50)38(63)30(62)18-55)39(64)33(19-56)73-46(37)71-13-5-3-2-4-12-52-49(78)54-22-6-9-25(28(14-22)45(67)68)35-26-10-7-23(59)15-31(26)72-32-16-24(60)8-11-27(32)35/h6-11,14-16,29-30,33-34,36-44,46-47,55-57,59,61-66H,2-5,12-13,17-20,51H2,1H3,(H,53,58)(H,67,68)(H,69,70)(H2,52,54,78)/t29-,30+,33+,34+,36+,37+,38+,39+,40-,41+,42+,43+,44-,46+,47-,50-/m0/s1
InChIKeyRLLXIZUHJZOWCS-KTQIGRCVSA-N
MW1121.13 g/mol
LogP-2.40
Rot. Bonds22

About (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 102000300) has the molecular formula C50H64N4O23S and a molecular weight of 1121.13 g/mol. Its IUPAC name is (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID102000300
Molecular FormulaC50H64N4O23S
Molecular Weight1121.13 g/mol
Exact Mass1120.37
IUPAC Name(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](OCCCCCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)O)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O
InChIInChI=1S/C50H64N4O23S/c1-21(58)53-37-43(75-47-41(66)44(40(65)34(20-57)74-47)77-50(48(69)70)17-29(61)36(51)42(76-50)38(63)30(62)18-55)39(64)33(19-56)73-46(37)71-13-5-3-2-4-12-52-49(78)54-22-6-9-25(28(14-22)45(67)68)35-26-10-7-23(59)15-31(26)72-32-16-24(60)8-11-27(32)35/h6-11,14-16,29-30,33-34,36-44,46-47,55-57,59,61-66H,2-5,12-13,17-20,51H2,1H3,(H,53,58)(H,67,68)(H,69,70)(H2,52,54,78)/t29-,30+,33+,34+,36+,37+,38+,39+,40-,41+,42+,43+,44-,46+,47-,50-/m0/s1
InChIKeyRLLXIZUHJZOWCS-KTQIGRCVSA-N
XLogP-2.40
TPSA441.67 Ų
H-Bond Donors16
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.13
LogP ≤ 5-2.40
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Related Compounds

5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 174030347
5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162778741
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 100924211
(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 100961851
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-(methylamino)-6-oxohexyl]carbamothioylamino]benzoic acid
CID 20719175
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutylcarbamothioylamino)benzoic acid
CID 88890510
1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]thiourea
CID 118580385
5-[2-[2-[2-[[(1R,2R)-1-[(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-phosphono-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 54755440
(2S,4S,5R,6R)-5-amino-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-(methanesulfonamido)-6-(9-methoxy-9-oxononoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 100919125
5-[2-[[4-[2-[2-[[4-[2-[[4-[2-[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 177451086
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
CID 89333437

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 102000300) is (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H](OCCCCCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)O)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O.
What is the InChIKey of (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is RLLXIZUHJZOWCS-KTQIGRCVSA-N. The full InChI is InChI=1S/C50H64N4O23S/c1-21(58)53-37-43(75-47-41(66)44(40(65)34(20-57)74-47)77-50(48(69)70)17-29(61)36(51)42(76-50)38(63)30(62)18-55)39(64)33(19-56)73-46(37)71-13-5-3-2-4-12-52-49(78)54-22-6-9-25(28(14-22)45(67)68)35-26-10-7-23(59)15-31(26)72-32-16-24(60)8-11-27(32)35/h6-11,14-16,29-30,33-34,36-44,46-47,55-57,59,61-66H,2-5,12-13,17-20,51H2,1H3,(H,53,58)(H,67,68)(H,69,70)(H2,52,54,78)/t29-,30+,33+,34+,36+,37+,38+,39+,40-,41+,42+,43+,44-,46+,47-,50-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1121.13 g/mol, XLogP of -2.40, 22 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 102000300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).