(2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid

C14H25NO12 — CID 102010750

IUPAC(2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid
SMILESCC(=O)N[C@H]1[C@@H](O[C@@H]([C@H](O)[C@H](O)C(=O)O)[C@@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H25NO12/c1-4(18)15-7-9(21)8(20)6(3-17)26-14(7)27-12(5(19)2-16)10(22)11(23)13(24)25/h5-12,14,16-17,19-23H,2-3H2,1H3,(H,15,18)(H,24,25)/t5-,6+,7+,8+,9+,10+,11-,12+,14+/m0/s1
InChIKeyIGLZXCVQYRQWPQ-HEEZVHOMSA-N
MW399.35 g/mol
LogP-5.53
Rot. Bonds9

About (2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid

(2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid (PubChem CID 102010750) has the molecular formula C14H25NO12 and a molecular weight of 399.35 g/mol. Its IUPAC name is (2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid.

Molecular Properties

Compound Name(2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid
PubChem CID102010750
Molecular FormulaC14H25NO12
Molecular Weight399.35 g/mol
Exact Mass399.14
IUPAC Name(2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid
SMILESCC(=O)N[C@H]1[C@@H](O[C@@H]([C@H](O)[C@H](O)C(=O)O)[C@@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H25NO12/c1-4(18)15-7-9(21)8(20)6(3-17)26-14(7)27-12(5(19)2-16)10(22)11(23)13(24)25/h5-12,14,16-17,19-23H,2-3H2,1H3,(H,15,18)(H,24,25)/t5-,6+,7+,8+,9+,10+,11-,12+,14+/m0/s1
InChIKeyIGLZXCVQYRQWPQ-HEEZVHOMSA-N
XLogP-5.53
TPSA226.47 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500399.35
LogP ≤ 5-5.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze (2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid with MolForge

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Related Compounds

2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 45107579
(2S,3R,4S,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 134715556
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 90472389
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91861935
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5S)-5-acetamido-1,2,4-trihydroxy-7,7-dimethyloctan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58201950
N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91851302
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91851261
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91860466
[(2R,4S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-5-[hydroxy-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypentyl] [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate
CID 165429802
N-[(2S,3R,4R,5S,6R)-2-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 163199384
2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxypropanoic acid
CID 131857271
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7573802

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid?
The IUPAC name of (2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid (CID 102010750) is (2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid.
What is the SMILES notation for (2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid?
The canonical SMILES for (2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid is CC(=O)N[C@H]1[C@@H](O[C@@H]([C@H](O)[C@H](O)C(=O)O)[C@@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid?
The InChIKey is IGLZXCVQYRQWPQ-HEEZVHOMSA-N. The full InChI is InChI=1S/C14H25NO12/c1-4(18)15-7-9(21)8(20)6(3-17)26-14(7)27-12(5(19)2-16)10(22)11(23)13(24)25/h5-12,14,16-17,19-23H,2-3H2,1H3,(H,15,18)(H,24,25)/t5-,6+,7+,8+,9+,10+,11-,12+,14+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid?
(2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid has a molecular weight of 399.35 g/mol, XLogP of -5.53, 9 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid is sourced from PubChem (CID 102010750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).