(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C17H29NO14 — CID 5289369

IUPAC(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C17H29NO14/c1-5(20)18-9-6(21)2-17(16(28)29,32-14(9)10(23)7(22)3-19)30-4-8-11(24)12(25)13(26)15(27)31-8/h6-15,19,21-27H,2-4H2,1H3,(H,18,20)(H,28,29)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,17+/m0/s1
InChIKeyZWJUGLBUMFWRAR-ZDOWLYJISA-N
MW471.41 g/mol
LogP-6.05
Rot. Bonds8

About (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 5289369) has the molecular formula C17H29NO14 and a molecular weight of 471.41 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID5289369
Molecular FormulaC17H29NO14
Molecular Weight471.41 g/mol
Exact Mass471.16
IUPAC Name(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C17H29NO14/c1-5(20)18-9-6(21)2-17(16(28)29,32-14(9)10(23)7(22)3-19)30-4-8-11(24)12(25)13(26)15(27)31-8/h6-15,19,21-27H,2-4H2,1H3,(H,18,20)(H,28,29)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,17+/m0/s1
InChIKeyZWJUGLBUMFWRAR-ZDOWLYJISA-N
XLogP-6.05
TPSA255.93 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500471.41
LogP ≤ 5-6.05
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 5289369) is (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is ZWJUGLBUMFWRAR-ZDOWLYJISA-N. The full InChI is InChI=1S/C17H29NO14/c1-5(20)18-9-6(21)2-17(16(28)29,32-14(9)10(23)7(22)3-19)30-4-8-11(24)12(25)13(26)15(27)31-8/h6-15,19,21-27H,2-4H2,1H3,(H,18,20)(H,28,29)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,17+/m0/s1.
What are the key properties of (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 471.41 g/mol, XLogP of -6.05, 8 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 5289369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).