5-acetamido-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C18H31NO13S — CID 14009932

IUPAC5-acetamido-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCOC1OC(CSC2(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O2)C(O)C(O)C1O
InChIInChI=1S/C18H31NO13S/c1-6(21)19-10-7(22)3-18(17(28)29,32-15(10)11(24)8(23)4-20)33-5-9-12(25)13(26)14(27)16(30-2)31-9/h7-16,20,22-27H,3-5H2,1-2H3,(H,19,21)(H,28,29)
InChIKeyWMDMEJIQLIUPHY-UHFFFAOYSA-N
MW501.51 g/mol
LogP-4.68
Rot. Bonds9

About 5-acetamido-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

5-acetamido-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 14009932) has the molecular formula C18H31NO13S and a molecular weight of 501.51 g/mol. Its IUPAC name is 5-acetamido-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name5-acetamido-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
PubChem CID14009932
Molecular FormulaC18H31NO13S
Molecular Weight501.51 g/mol
Exact Mass501.15
IUPAC Name5-acetamido-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCOC1OC(CSC2(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O2)C(O)C(O)C1O
InChIInChI=1S/C18H31NO13S/c1-6(21)19-10-7(22)3-18(17(28)29,32-15(10)11(24)8(23)4-20)33-5-9-12(25)13(26)14(27)16(30-2)31-9/h7-16,20,22-27H,3-5H2,1-2H3,(H,19,21)(H,28,29)
InChIKeyWMDMEJIQLIUPHY-UHFFFAOYSA-N
XLogP-4.68
TPSA235.70 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 5-4.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze 5-acetamido-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid 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

(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 3009924
(2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxy-2-[[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]oxane-2-carboxylic acid
CID 3009928
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 10051056
(2S,4S,5R,6R)-5-acetamido-2-(2-ethylbutylsulfanyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 10573570
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 102144866
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 15704962
(4S,5R,6R)-5-acetamido-2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 172779048
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 176512738
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-[[(2R,3S,4R,5R)-4,5,6-trihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-2-carboxylic acid
CID 91848189
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91846404
5-acetamido-2-[[6-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 78053217
5-acetamido-2-[[6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 210

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The IUPAC name of 5-acetamido-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 14009932) is 5-acetamido-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for 5-acetamido-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for 5-acetamido-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is COC1OC(CSC2(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O2)C(O)C(O)C1O.
What is the InChIKey of 5-acetamido-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The InChIKey is WMDMEJIQLIUPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO13S/c1-6(21)19-10-7(22)3-18(17(28)29,32-15(10)11(24)8(23)4-20)33-5-9-12(25)13(26)14(27)16(30-2)31-9/h7-16,20,22-27H,3-5H2,1-2H3,(H,19,21)(H,28,29).
What are the key properties of 5-acetamido-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
5-acetamido-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 501.51 g/mol, XLogP of -4.68, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 14009932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).