(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-5-aminooxane-2-carboxylic acid

C27H44N2O20 — CID 91852983

IUPAC(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-5-aminooxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)O)C[C@H](OC(C)=O)[C@@H](N)[C@H]([C@H](O)[C@H](O)COC(C)=O)O2)[C@H]1O
InChIInChI=1S/C27H44N2O20/c1-8(32)29-16-22(18(37)13(5-30)45-24(16)40)47-25-20(39)23(19(38)14(6-31)46-25)49-27(26(41)42)4-12(44-10(3)34)15(28)21(48-27)17(36)11(35)7-43-9(2)33/h11-25,30-31,35-40H,4-7,28H2,1-3H3,(H,29,32)(H,41,42)/t11-,12+,13-,14-,15-,16-,17-,18+,19+,20-,21-,22-,23+,24?,25+,27+/m1/s1
InChIKeyTWDLRNSKKBEKMX-LSKRIOHOSA-N
MW716.64 g/mol
LogP-7.12
Rot. Bonds13

About (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-5-aminooxane-2-carboxylic acid

(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-5-aminooxane-2-carboxylic acid (PubChem CID 91852983) has the molecular formula C27H44N2O20 and a molecular weight of 716.64 g/mol. Its IUPAC name is (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-5-aminooxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-5-aminooxane-2-carboxylic acid
PubChem CID91852983
Molecular FormulaC27H44N2O20
Molecular Weight716.64 g/mol
Exact Mass716.25
IUPAC Name(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-5-aminooxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)O)C[C@H](OC(C)=O)[C@@H](N)[C@H]([C@H](O)[C@H](O)COC(C)=O)O2)[C@H]1O
InChIInChI=1S/C27H44N2O20/c1-8(32)29-16-22(18(37)13(5-30)45-24(16)40)47-25-20(39)23(19(38)14(6-31)46-25)49-27(26(41)42)4-12(44-10(3)34)15(28)21(48-27)17(36)11(35)7-43-9(2)33/h11-25,30-31,35-40H,4-7,28H2,1-3H3,(H,29,32)(H,41,42)/t11-,12+,13-,14-,15-,16-,17-,18+,19+,20-,21-,22-,23+,24?,25+,27+/m1/s1
InChIKeyTWDLRNSKKBEKMX-LSKRIOHOSA-N
XLogP-7.12
TPSA353.01 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.64
LogP ≤ 5-7.12
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Analyze (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-5-aminooxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(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
(2S,4S,5R,6R)-4-acetyloxy-5-amino-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91851953
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 156618153
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 156616445
(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 100961851
(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-acetamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
CID 146015511
(2R,4S,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91857920
(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91859993
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91850098
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-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 70788968
(2S,4S,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 163284904
(2S,4R,5R)-5-acetamido-2-[(3S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 135055888

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-5-aminooxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-5-aminooxane-2-carboxylic acid (CID 91852983) is (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-5-aminooxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-5-aminooxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-5-aminooxane-2-carboxylic acid is CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)O)C[C@H](OC(C)=O)[C@@H](N)[C@H]([C@H](O)[C@H](O)COC(C)=O)O2)[C@H]1O.
What is the InChIKey of (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-5-aminooxane-2-carboxylic acid?
The InChIKey is TWDLRNSKKBEKMX-LSKRIOHOSA-N. The full InChI is InChI=1S/C27H44N2O20/c1-8(32)29-16-22(18(37)13(5-30)45-24(16)40)47-25-20(39)23(19(38)14(6-31)46-25)49-27(26(41)42)4-12(44-10(3)34)15(28)21(48-27)17(36)11(35)7-43-9(2)33/h11-25,30-31,35-40H,4-7,28H2,1-3H3,(H,29,32)(H,41,42)/t11-,12+,13-,14-,15-,16-,17-,18+,19+,20-,21-,22-,23+,24?,25+,27+/m1/s1.
What are the key properties of (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-5-aminooxane-2-carboxylic acid?
(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-5-aminooxane-2-carboxylic acid has a molecular weight of 716.64 g/mol, XLogP of -7.12, 13 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-5-aminooxane-2-carboxylic acid is sourced from PubChem (CID 91852983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).