(2S,3S,6S)-6-[(4S,6S)-6-[[(3S,4R)-3-[(2R,3S,6R)-2-ethyl-4,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-1-(hydroxymethoxy)-8-methyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]oxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethyl-3-[(2R,5S,6S)-3,4,5-trimethyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C40H68O34S5 — CID 59119198

IUPAC(2S,3S,6S)-6-[(4S,6S)-6-[[(3S,4R)-3-[(2R,3S,6R)-2-ethyl-4,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-1-(hydroxymethoxy)-8-methyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]oxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethyl-3-[(2R,5S,6S)-3,4,5-trimethyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILESCC[C@H]1O[C@H](C)C(OS(=O)(=O)O)C(C)[C@@H]1O[C@H]1OC2(OCO)CO[C@@H]1C(C)C2O[C@@H]1OC(COS(=O)(=O)O)C(O[C@H]2O[C@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](C)C(C)C3C)C(C)C2C)[C@H](OS(=O)(=O)O)C1OS(=O)(=O)O
InChIInChI=1S/C40H68O34S5/c1-10-23-27(20(7)26(22(9)63-23)72-77(50,51)52)66-39-29-21(8)34(40(71-39,13-59-29)60-14-41)70-38-33(74-79(56,57)58)31(73-78(53,54)55)30(25(65-38)12-62-76(47,48)49)68-37-19(6)17(4)28(32(69-37)35(42)43)67-36-18(5)15(2)16(3)24(64-36)11-61-75(44,45)46/h15-34,36-39,41H,10-14H2,1-9H3,(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)/t15?,16-,17?,18?,19?,20?,21?,22+,23+,24+,25?,26?,27-,28-,29+,30?,31-,32-,33?,34?,36+,37-,38-,39-,40?/m0/s1
InChIKeyXTOKWJHGHRHDIW-RGIUKSABSA-N
MW1253.28 g/mol
LogP-0.94
Rot. Bonds24

About (2S,3S,6S)-6-[(4S,6S)-6-[[(3S,4R)-3-[(2R,3S,6R)-2-ethyl-4,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-1-(hydroxymethoxy)-8-methyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]oxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethyl-3-[(2R,5S,6S)-3,4,5-trimethyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

(2S,3S,6S)-6-[(4S,6S)-6-[[(3S,4R)-3-[(2R,3S,6R)-2-ethyl-4,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-1-(hydroxymethoxy)-8-methyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]oxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethyl-3-[(2R,5S,6S)-3,4,5-trimethyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 59119198) has the molecular formula C40H68O34S5 and a molecular weight of 1253.28 g/mol. Its IUPAC name is (2S,3S,6S)-6-[(4S,6S)-6-[[(3S,4R)-3-[(2R,3S,6R)-2-ethyl-4,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-1-(hydroxymethoxy)-8-methyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]oxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethyl-3-[(2R,5S,6S)-3,4,5-trimethyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,6S)-6-[(4S,6S)-6-[[(3S,4R)-3-[(2R,3S,6R)-2-ethyl-4,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-1-(hydroxymethoxy)-8-methyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]oxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethyl-3-[(2R,5S,6S)-3,4,5-trimethyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID59119198
Molecular FormulaC40H68O34S5
Molecular Weight1253.28 g/mol
Exact Mass1252.22
IUPAC Name(2S,3S,6S)-6-[(4S,6S)-6-[[(3S,4R)-3-[(2R,3S,6R)-2-ethyl-4,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-1-(hydroxymethoxy)-8-methyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]oxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethyl-3-[(2R,5S,6S)-3,4,5-trimethyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILESCC[C@H]1O[C@H](C)C(OS(=O)(=O)O)C(C)[C@@H]1O[C@H]1OC2(OCO)CO[C@@H]1C(C)C2O[C@@H]1OC(COS(=O)(=O)O)C(O[C@H]2O[C@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](C)C(C)C3C)C(C)C2C)[C@H](OS(=O)(=O)O)C1OS(=O)(=O)O
InChIInChI=1S/C40H68O34S5/c1-10-23-27(20(7)26(22(9)63-23)72-77(50,51)52)66-39-29-21(8)34(40(71-39,13-59-29)60-14-41)70-38-33(74-79(56,57)58)31(73-78(53,54)55)30(25(65-38)12-62-76(47,48)49)68-37-19(6)17(4)28(32(69-37)35(42)43)67-36-18(5)15(2)16(3)24(64-36)11-61-75(44,45)46/h15-34,36-39,41H,10-14H2,1-9H3,(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)/t15?,16-,17?,18?,19?,20?,21?,22+,23+,24+,25?,26?,27-,28-,29+,30?,31-,32-,33?,34?,36+,37-,38-,39-,40?/m0/s1
InChIKeyXTOKWJHGHRHDIW-RGIUKSABSA-N
XLogP-0.94
TPSA477.06 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001253.28
LogP ≤ 5-0.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S,3S,6S)-6-[(4S,6S)-6-[[(3S,4R)-3-[(2R,3S,6R)-2-ethyl-4,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-1-(hydroxymethoxy)-8-methyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]oxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethyl-3-[(2R,5S,6S)-3,4,5-trimethyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2R,3S,6R)-6-[(4S,6S)-6-[[(3R,4R,8R)-3-[(2S,3S,6R)-2-ethyl-4,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-1-(hydroxymethoxy)-8-methyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]oxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethyl-3-[(2R,5S,6R)-3,4,5-trimethyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 158726425
(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[(2R,3R,4R,5R)-4-sulfooxy-2,5-bis(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid
CID 11216619
(1R,3R,4S,7R,8R)-7-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4S,5R,6R)-6-carboxy-3,4-dimethoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-8-methoxy-3-[(2R,3R,4R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2,5-dioxabicyclo[2.2.2]octane-1-carboxylic acid
CID 102377900
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxy-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid
CID 59138409
[(2S,4S,5S)-5-[(2S,4S,5R)-3,4-disulfooxy-5-(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-2-[(3R,4S,6R)-6-[(3S,6S)-6-[(3S,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(trioxidanylsulfanyloxymethyl)oxan-3-yl] hydrogen sulfate
CID 91560539
(3S,4S,6R)-4-methoxy-6-[(2S,3R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-methyl-3-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid
CID 91123324
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-methoxy-5-sulfooxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 91846614
[(2R,3S,4R,5S)-2,5-bis(sulfooxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxolan-3-yl] hydrogen sulfate
CID 87746469
(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-5-ethoxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxy-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid
CID 71476522
(3R,4R,6S)-6-(2-ethoxyethyl)-3-[(2S,4R,5S)-5-ethyl-4-methyl-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methyl-5-sulfooxyoxane-2-carboxylic acid
CID 88547909
(3R,4R,6R)-6-[(3R,4S,6R)-6-methyl-2-(sulfooxymethyl)-5-(trioxidanylsulfanylamino)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-5-sulfooxy-3-[(2R,4R,5R)-6-(sulfooxymethyl)-3-(trioxidanylsulfanylamino)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid
CID 88999899
1-[(3R,5S,6R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]ethanone
CID 162174979

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-6-[(4S,6S)-6-[[(3S,4R)-3-[(2R,3S,6R)-2-ethyl-4,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-1-(hydroxymethoxy)-8-methyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]oxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethyl-3-[(2R,5S,6S)-3,4,5-trimethyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,6S)-6-[(4S,6S)-6-[[(3S,4R)-3-[(2R,3S,6R)-2-ethyl-4,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-1-(hydroxymethoxy)-8-methyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]oxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethyl-3-[(2R,5S,6S)-3,4,5-trimethyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 59119198) is (2S,3S,6S)-6-[(4S,6S)-6-[[(3S,4R)-3-[(2R,3S,6R)-2-ethyl-4,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-1-(hydroxymethoxy)-8-methyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]oxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethyl-3-[(2R,5S,6S)-3,4,5-trimethyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,6S)-6-[(4S,6S)-6-[[(3S,4R)-3-[(2R,3S,6R)-2-ethyl-4,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-1-(hydroxymethoxy)-8-methyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]oxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethyl-3-[(2R,5S,6S)-3,4,5-trimethyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,6S)-6-[(4S,6S)-6-[[(3S,4R)-3-[(2R,3S,6R)-2-ethyl-4,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-1-(hydroxymethoxy)-8-methyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]oxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethyl-3-[(2R,5S,6S)-3,4,5-trimethyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is CC[C@H]1O[C@H](C)C(OS(=O)(=O)O)C(C)[C@@H]1O[C@H]1OC2(OCO)CO[C@@H]1C(C)C2O[C@@H]1OC(COS(=O)(=O)O)C(O[C@H]2O[C@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](C)C(C)C3C)C(C)C2C)[C@H](OS(=O)(=O)O)C1OS(=O)(=O)O.
What is the InChIKey of (2S,3S,6S)-6-[(4S,6S)-6-[[(3S,4R)-3-[(2R,3S,6R)-2-ethyl-4,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-1-(hydroxymethoxy)-8-methyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]oxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethyl-3-[(2R,5S,6S)-3,4,5-trimethyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
The InChIKey is XTOKWJHGHRHDIW-RGIUKSABSA-N. The full InChI is InChI=1S/C40H68O34S5/c1-10-23-27(20(7)26(22(9)63-23)72-77(50,51)52)66-39-29-21(8)34(40(71-39,13-59-29)60-14-41)70-38-33(74-79(56,57)58)31(73-78(53,54)55)30(25(65-38)12-62-76(47,48)49)68-37-19(6)17(4)28(32(69-37)35(42)43)67-36-18(5)15(2)16(3)24(64-36)11-61-75(44,45)46/h15-34,36-39,41H,10-14H2,1-9H3,(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)/t15?,16-,17?,18?,19?,20?,21?,22+,23+,24+,25?,26?,27-,28-,29+,30?,31-,32-,33?,34?,36+,37-,38-,39-,40?/m0/s1.
What are the key properties of (2S,3S,6S)-6-[(4S,6S)-6-[[(3S,4R)-3-[(2R,3S,6R)-2-ethyl-4,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-1-(hydroxymethoxy)-8-methyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]oxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethyl-3-[(2R,5S,6S)-3,4,5-trimethyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
(2S,3S,6S)-6-[(4S,6S)-6-[[(3S,4R)-3-[(2R,3S,6R)-2-ethyl-4,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-1-(hydroxymethoxy)-8-methyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]oxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethyl-3-[(2R,5S,6S)-3,4,5-trimethyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1253.28 g/mol, XLogP of -0.94, 24 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-6-[(4S,6S)-6-[[(3S,4R)-3-[(2R,3S,6R)-2-ethyl-4,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-1-(hydroxymethoxy)-8-methyl-2,5-dioxabicyclo[2.2.2]octan-7-yl]oxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethyl-3-[(2R,5S,6S)-3,4,5-trimethyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 59119198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).