6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(2-sulfanylethylcarbamoyl)-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;2-aminoethanethiol

C64H108N6O67S10 — CID 158964139

IUPAC6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(2-sulfanylethylcarbamoyl)-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;2-aminoethanethiol
SMILESCOC1C(C(=O)O)OC(OC2C(O)C(COS(=O)(=O)O)OC(OC3C(C(=O)NCCS)OC(OC4C(O)C(COS(=O)(=O)O)OC(C)C4NC(C)=O)C(OS(=O)(=O)O)C3O)C2NC(C)=O)C(OS(=O)(=O)O)C1O.COC1C(C(=O)O)OC(OC2C(O)C(COS(=O)(=O)O)OC(OC3C(C(=O)O)OC(OC4C(O)C(COS(=O)(=O)O)OC(C)C4NC(C)=O)C(OS(=O)(=O)O)C3O)C2NC(C)=O)C(OS(=O)(=O)O)C1O.NCCS
InChIInChI=1S/C32H53N3O33S5.C30H48N2O34S4.C2H7NS/c1-9-14(34-10(2)36)20(16(38)12(60-9)7-58-70(45,46)47)62-31-25(68-73(54,55)56)19(41)23(26(65-31)28(42)33-5-6-69)64-30-15(35-11(3)37)21(17(39)13(61-30)8-59-71(48,49)50)63-32-24(67-72(51,52)53)18(40)22(57-4)27(66-32)29(43)44;1-7-12(31-8(2)33)18(14(35)10(58-7)5-56-67(43,44)45)60-30-23(66-70(52,53)54)17(38)21(25(64-30)27(41)42)62-28-13(32-9(3)34)19(15(36)11(59-28)6-57-68(46,47)48)61-29-22(65-69(49,50)51)16(37)20(55-4)24(63-29)26(39)40;3-1-2-4/h9,12-27,30-32,38-41,69H,5-8H2,1-4H3,(H,33,42)(H,34,36)(H,35,37)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);7,10-25,28-30,35-38H,5-6H2,1-4H3,(H,31,33)(H,32,34)(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);4H,1-3H2
InChIKeyJMZFWFDVQVWCAI-UHFFFAOYSA-N
MW2354.21 g/mol
LogP-16.65
Rot. Bonds45

About 6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(2-sulfanylethylcarbamoyl)-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;2-aminoethanethiol

6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(2-sulfanylethylcarbamoyl)-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;2-aminoethanethiol (PubChem CID 158964139) has the molecular formula C64H108N6O67S10 and a molecular weight of 2354.21 g/mol. Its IUPAC name is 6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(2-sulfanylethylcarbamoyl)-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;2-aminoethanethiol.

Molecular Properties

Compound Name6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(2-sulfanylethylcarbamoyl)-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;2-aminoethanethiol
PubChem CID158964139
Molecular FormulaC64H108N6O67S10
Molecular Weight2354.21 g/mol
Exact Mass2352.24
IUPAC Name6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(2-sulfanylethylcarbamoyl)-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;2-aminoethanethiol
SMILESCOC1C(C(=O)O)OC(OC2C(O)C(COS(=O)(=O)O)OC(OC3C(C(=O)NCCS)OC(OC4C(O)C(COS(=O)(=O)O)OC(C)C4NC(C)=O)C(OS(=O)(=O)O)C3O)C2NC(C)=O)C(OS(=O)(=O)O)C1O.COC1C(C(=O)O)OC(OC2C(O)C(COS(=O)(=O)O)OC(OC3C(C(=O)O)OC(OC4C(O)C(COS(=O)(=O)O)OC(C)C4NC(C)=O)C(OS(=O)(=O)O)C3O)C2NC(C)=O)C(OS(=O)(=O)O)C1O.NCCS
InChIInChI=1S/C32H53N3O33S5.C30H48N2O34S4.C2H7NS/c1-9-14(34-10(2)36)20(16(38)12(60-9)7-58-70(45,46)47)62-31-25(68-73(54,55)56)19(41)23(26(65-31)28(42)33-5-6-69)64-30-15(35-11(3)37)21(17(39)13(61-30)8-59-71(48,49)50)63-32-24(67-72(51,52)53)18(40)22(57-4)27(66-32)29(43)44;1-7-12(31-8(2)33)18(14(35)10(58-7)5-56-67(43,44)45)60-30-23(66-70(52,53)54)17(38)21(25(64-30)27(41)42)62-28-13(32-9(3)34)19(15(36)11(59-28)6-57-68(46,47)48)61-29-22(65-69(49,50)51)16(37)20(55-4)24(63-29)26(39)40;3-1-2-4/h9,12-27,30-32,38-41,69H,5-8H2,1-4H3,(H,33,42)(H,34,36)(H,35,37)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);7,10-25,28-30,35-38H,5-6H2,1-4H3,(H,31,33)(H,32,34)(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);4H,1-3H2
InChIKeyJMZFWFDVQVWCAI-UHFFFAOYSA-N
XLogP-16.65
TPSA1101.74 Ų
H-Bond Donors27
H-Bond Acceptors59
Rotatable Bonds45
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002354.21
LogP ≤ 5-16.65
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1059

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(2-sulfanylethylcarbamoyl)-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;2-aminoethanethiol with MolForge

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

Launch Full Analysis

Related Compounds

6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 154627441
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 91845356
(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162462613
(3S,4R,6R)-3-[(2S,4R,5S)-3-acetamido-4-[(2R,4R,5S)-3,4-dihydroxy-5-methoxy-6-[2-(2-methoxyethoxy)ethylcarbamoyl]oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 156663132
(2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3S,4R,5R,6S)-6-carboxy-4-hydroxy-3,5-disulfooxyoxan-2-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-(4-methoxyphenoxy)-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 132521095
(2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91857576
3-[3-acetamido-5-[5-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxane-2-carboxylic acid
CID 118439246
(2R,3S,4S,5R,6R)-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4R,5R,6R)-5-methoxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid
CID 100942139
(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 91852657
(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 70679256
(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-propan-2-yloxy-5-sulfooxyoxane-2-carboxylic acid
CID 11115266
(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]peroxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]peroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]peroxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15952746

Frequently Asked Questions

What is the IUPAC name of 6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(2-sulfanylethylcarbamoyl)-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;2-aminoethanethiol?
The IUPAC name of 6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(2-sulfanylethylcarbamoyl)-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;2-aminoethanethiol (CID 158964139) is 6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(2-sulfanylethylcarbamoyl)-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;2-aminoethanethiol.
What is the SMILES notation for 6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(2-sulfanylethylcarbamoyl)-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;2-aminoethanethiol?
The canonical SMILES for 6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(2-sulfanylethylcarbamoyl)-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;2-aminoethanethiol is COC1C(C(=O)O)OC(OC2C(O)C(COS(=O)(=O)O)OC(OC3C(C(=O)NCCS)OC(OC4C(O)C(COS(=O)(=O)O)OC(C)C4NC(C)=O)C(OS(=O)(=O)O)C3O)C2NC(C)=O)C(OS(=O)(=O)O)C1O.COC1C(C(=O)O)OC(OC2C(O)C(COS(=O)(=O)O)OC(OC3C(C(=O)O)OC(OC4C(O)C(COS(=O)(=O)O)OC(C)C4NC(C)=O)C(OS(=O)(=O)O)C3O)C2NC(C)=O)C(OS(=O)(=O)O)C1O.NCCS.
What is the InChIKey of 6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(2-sulfanylethylcarbamoyl)-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;2-aminoethanethiol?
The InChIKey is JMZFWFDVQVWCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N3O33S5.C30H48N2O34S4.C2H7NS/c1-9-14(34-10(2)36)20(16(38)12(60-9)7-58-70(45,46)47)62-31-25(68-73(54,55)56)19(41)23(26(65-31)28(42)33-5-6-69)64-30-15(35-11(3)37)21(17(39)13(61-30)8-59-71(48,49)50)63-32-24(67-72(51,52)53)18(40)22(57-4)27(66-32)29(43)44;1-7-12(31-8(2)33)18(14(35)10(58-7)5-56-67(43,44)45)60-30-23(66-70(52,53)54)17(38)21(25(64-30)27(41)42)62-28-13(32-9(3)34)19(15(36)11(59-28)6-57-68(46,47)48)61-29-22(65-69(49,50)51)16(37)20(55-4)24(63-29)26(39)40;3-1-2-4/h9,12-27,30-32,38-41,69H,5-8H2,1-4H3,(H,33,42)(H,34,36)(H,35,37)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);7,10-25,28-30,35-38H,5-6H2,1-4H3,(H,31,33)(H,32,34)(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);4H,1-3H2.
What are the key properties of 6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(2-sulfanylethylcarbamoyl)-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;2-aminoethanethiol?
6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(2-sulfanylethylcarbamoyl)-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;2-aminoethanethiol has a molecular weight of 2354.21 g/mol, XLogP of -16.65, 45 rotatable bonds, 27 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(2-sulfanylethylcarbamoyl)-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;2-aminoethanethiol is sourced from PubChem (CID 158964139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).