(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

C20H33NO14S — CID 3009928

IUPAC(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
SMILESCOC1O[C@H](CS[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)COC(C)=O)O2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H33NO14S/c1-7(22)21-12-9(24)4-20(19(30)31,35-17(12)13(26)10(25)5-33-8(2)23)36-6-11-14(27)15(28)16(29)18(32-3)34-11/h9-18,24-29H,4-6H2,1-3H3,(H,21,22)(H,30,31)/t9-,10+,11+,12+,13+,14+,15-,16+,17+,18?,20-/m0/s1
InChIKeyUPIYZSAIZZABBL-UWDMKRDESA-N
MW543.54 g/mol
LogP-4.11
Rot. Bonds10

About (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

(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 (PubChem CID 3009928) has the molecular formula C20H33NO14S and a molecular weight of 543.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID3009928
Molecular FormulaC20H33NO14S
Molecular Weight543.54 g/mol
Exact Mass543.16
IUPAC Name(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
SMILESCOC1O[C@H](CS[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)COC(C)=O)O2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H33NO14S/c1-7(22)21-12-9(24)4-20(19(30)31,35-17(12)13(26)10(25)5-33-8(2)23)36-6-11-14(27)15(28)16(29)18(32-3)34-11/h9-18,24-29H,4-6H2,1-3H3,(H,21,22)(H,30,31)/t9-,10+,11+,12+,13+,14+,15-,16+,17+,18?,20-/m0/s1
InChIKeyUPIYZSAIZZABBL-UWDMKRDESA-N
XLogP-4.11
TPSA241.77 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500543.54
LogP ≤ 5-4.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze (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 with MolForge

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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
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
5-acetamido-6-(3-acetyloxy-1,2-dihydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid
CID 3325402
(2S,4S,5R,6R)-5-acetamido-6-[(2R)-3-acetyloxy-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 11953823
(5R,6S)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 58545360
(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
[(2R,3R)-3-[(2R,3R,4S,6R)-3-acetamido-6-ethyl-4,6-dihydroxyoxan-2-yl]-2,3-dihydroxypropyl] acetate
CID 91165515
(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-(2-ethylbutylsulfanyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 10573570
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
CID 91845455
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
CID 91858905
(2S,4R,5R)-5-acetamido-2-[[(3R,4S,6R)-6-[10-[4-[[2,2-bis[[1-[10-[(2R,4S,5R)-6-[[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxodecyl]triazol-4-yl]methoxymethyl]-13-tert-butylsulfanyl-4,10-dioxotridecoxy]methyl]triazol-1-yl]-5-oxodecoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 153182682

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1O[C@H](CS[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)COC(C)=O)O2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is UPIYZSAIZZABBL-UWDMKRDESA-N. The full InChI is InChI=1S/C20H33NO14S/c1-7(22)21-12-9(24)4-20(19(30)31,35-17(12)13(26)10(25)5-33-8(2)23)36-6-11-14(27)15(28)16(29)18(32-3)34-11/h9-18,24-29H,4-6H2,1-3H3,(H,21,22)(H,30,31)/t9-,10+,11+,12+,13+,14+,15-,16+,17+,18?,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 543.54 g/mol, XLogP of -4.11, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 3009928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).