(3R,4S,6S)-6-[[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3-sulfooxyoxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)-2,6-dimethyl-3-sulfooxyoxane-2-carboxylic acid

C23H41NO19S2 — CID 140619705

IUPAC(3R,4S,6S)-6-[[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3-sulfooxyoxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)-2,6-dimethyl-3-sulfooxyoxane-2-carboxylic acid
SMILESCOC[C@@H]1OC(C)(CO)[C@H](OS(=O)(=O)O)[C@@H](COC[C@]2(C)OC(C)(C(=O)O)[C@](COC)(OS(=O)(=O)O)[C@@H](O)C2O)C1NC(C)=O
InChIInChI=1S/C23H41NO19S2/c1-12(26)24-15-13(18(41-44(31,32)33)20(2,9-25)40-14(15)8-37-5)7-39-10-21(3)16(27)17(28)23(11-38-6,43-45(34,35)36)22(4,42-21)19(29)30/h13-18,25,27-28H,7-11H2,1-6H3,(H,24,26)(H,29,30)(H,31,32,33)(H,34,35,36)/t13-,14-,15?,16?,17-,18+,20?,21-,22?,23+/m0/s1
InChIKeyDXVNBWZNYPNRLW-ZAJPKWQESA-N
MW699.70 g/mol
LogP-3.33
Rot. Bonds15

About (3R,4S,6S)-6-[[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3-sulfooxyoxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)-2,6-dimethyl-3-sulfooxyoxane-2-carboxylic acid

(3R,4S,6S)-6-[[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3-sulfooxyoxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)-2,6-dimethyl-3-sulfooxyoxane-2-carboxylic acid (PubChem CID 140619705) has the molecular formula C23H41NO19S2 and a molecular weight of 699.70 g/mol. Its IUPAC name is (3R,4S,6S)-6-[[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3-sulfooxyoxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)-2,6-dimethyl-3-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,6S)-6-[[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3-sulfooxyoxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)-2,6-dimethyl-3-sulfooxyoxane-2-carboxylic acid
PubChem CID140619705
Molecular FormulaC23H41NO19S2
Molecular Weight699.70 g/mol
Exact Mass699.17
IUPAC Name(3R,4S,6S)-6-[[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3-sulfooxyoxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)-2,6-dimethyl-3-sulfooxyoxane-2-carboxylic acid
SMILESCOC[C@@H]1OC(C)(CO)[C@H](OS(=O)(=O)O)[C@@H](COC[C@]2(C)OC(C)(C(=O)O)[C@](COC)(OS(=O)(=O)O)[C@@H](O)C2O)C1NC(C)=O
InChIInChI=1S/C23H41NO19S2/c1-12(26)24-15-13(18(41-44(31,32)33)20(2,9-25)40-14(15)8-37-5)7-39-10-21(3)16(27)17(28)23(11-38-6,43-45(34,35)36)22(4,42-21)19(29)30/h13-18,25,27-28H,7-11H2,1-6H3,(H,24,26)(H,29,30)(H,31,32,33)(H,34,35,36)/t13-,14-,15?,16?,17-,18+,20?,21-,22?,23+/m0/s1
InChIKeyDXVNBWZNYPNRLW-ZAJPKWQESA-N
XLogP-3.33
TPSA300.44 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.70
LogP ≤ 5-3.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (3R,4S,6S)-6-[[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3-sulfooxyoxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)-2,6-dimethyl-3-sulfooxyoxane-2-carboxylic acid with MolForge

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Related Compounds

[(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] hydrogen sulfate
CID 58623520
N-[6-amino-5-ethyl-4-hydroxy-6-(hydroxymethyl)-2-(methoxymethyl)oxan-3-yl]acetamide
CID 122520459
[(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfonatooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] sulfate
CID 58623519
3-[[3-acetamido-4-hydroxy-5-(methoxymethyl)-5-methyl-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-6-[[6-[[2-carboxy-4-hydroxy-6-[[4-hydroxy-6-(methoxymethyl)-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-5-sulfooxyoxan-3-yl]methoxymethyl]-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 171612219
[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 46185937
[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 175973159
3-[[3-acetamido-4-hydroxy-5-(methoxymethyl)-2-methyl-6-(sulfonatooxymethyl)oxan-2-yl]methoxymethyl]-6-[[6-[[2-carboxy-4-hydroxy-6-[[4-hydroxy-6-(methoxymethyl)-6-methyl-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]methoxymethyl]-3-methyl-5-sulfonatooxyoxan-3-yl]methoxymethyl]-6-methyl-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-methyloxane-2-carboxylate
CID 58991954
N-[(2R,4R,5R)-2-[[(3S,4R,6S)-5-amino-4-hydroxy-2,6-bis(hydroxymethyl)-3,6-dimethyloxan-3-yl]methoxymethyl]-5-[[(2S,4R,5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethyl)-2,5-dimethyloxan-2-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide
CID 59189018
[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] hydrogen sulfate
CID 11718152
sulfo (2S,3S,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylate
CID 23654299
[(2R,4S)-2-[[(3S,4S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-3,6,6-trimethyloxan-3-yl]methoxymethyl]-6-carboxy-4-hydroxy-2-methyl-3,4-dihydropyran-3-yl] sulfate
CID 59657419
N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 156616950

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S)-6-[[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3-sulfooxyoxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)-2,6-dimethyl-3-sulfooxyoxane-2-carboxylic acid?
The IUPAC name of (3R,4S,6S)-6-[[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3-sulfooxyoxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)-2,6-dimethyl-3-sulfooxyoxane-2-carboxylic acid (CID 140619705) is (3R,4S,6S)-6-[[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3-sulfooxyoxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)-2,6-dimethyl-3-sulfooxyoxane-2-carboxylic acid.
What is the SMILES notation for (3R,4S,6S)-6-[[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3-sulfooxyoxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)-2,6-dimethyl-3-sulfooxyoxane-2-carboxylic acid?
The canonical SMILES for (3R,4S,6S)-6-[[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3-sulfooxyoxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)-2,6-dimethyl-3-sulfooxyoxane-2-carboxylic acid is COC[C@@H]1OC(C)(CO)[C@H](OS(=O)(=O)O)[C@@H](COC[C@]2(C)OC(C)(C(=O)O)[C@](COC)(OS(=O)(=O)O)[C@@H](O)C2O)C1NC(C)=O.
What is the InChIKey of (3R,4S,6S)-6-[[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3-sulfooxyoxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)-2,6-dimethyl-3-sulfooxyoxane-2-carboxylic acid?
The InChIKey is DXVNBWZNYPNRLW-ZAJPKWQESA-N. The full InChI is InChI=1S/C23H41NO19S2/c1-12(26)24-15-13(18(41-44(31,32)33)20(2,9-25)40-14(15)8-37-5)7-39-10-21(3)16(27)17(28)23(11-38-6,43-45(34,35)36)22(4,42-21)19(29)30/h13-18,25,27-28H,7-11H2,1-6H3,(H,24,26)(H,29,30)(H,31,32,33)(H,34,35,36)/t13-,14-,15?,16?,17-,18+,20?,21-,22?,23+/m0/s1.
What are the key properties of (3R,4S,6S)-6-[[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3-sulfooxyoxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)-2,6-dimethyl-3-sulfooxyoxane-2-carboxylic acid?
(3R,4S,6S)-6-[[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3-sulfooxyoxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)-2,6-dimethyl-3-sulfooxyoxane-2-carboxylic acid has a molecular weight of 699.70 g/mol, XLogP of -3.33, 15 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S)-6-[[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3-sulfooxyoxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)-2,6-dimethyl-3-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 140619705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).