N-[(2R,3R,4S,6S)-4,6-dihydroxy-6-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide

C17H31NO12 — CID 22842063

IUPACN-[(2R,3R,4S,6S)-4,6-dihydroxy-6-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(CC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C[C@@H]1O
InChIInChI=1S/C17H31NO12/c1-6(21)18-11-7(22)2-17(28,30-16(11)12(24)8(23)4-19)3-9-13(25)15(27)14(26)10(5-20)29-9/h7-16,19-20,22-28H,2-5H2,1H3,(H,18,21)/t7-,8+,9?,10+,11+,12+,13-,14-,15+,16+,17-/m0/s1
InChIKeyZCWRXPGXAQDMGE-IOMZDPMFSA-N
MW441.43 g/mol
LogP-5.72
Rot. Bonds7

About N-[(2R,3R,4S,6S)-4,6-dihydroxy-6-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide

N-[(2R,3R,4S,6S)-4,6-dihydroxy-6-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide (PubChem CID 22842063) has the molecular formula C17H31NO12 and a molecular weight of 441.43 g/mol. Its IUPAC name is N-[(2R,3R,4S,6S)-4,6-dihydroxy-6-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,6S)-4,6-dihydroxy-6-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide
PubChem CID22842063
Molecular FormulaC17H31NO12
Molecular Weight441.43 g/mol
Exact Mass441.18
IUPAC NameN-[(2R,3R,4S,6S)-4,6-dihydroxy-6-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(CC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C[C@@H]1O
InChIInChI=1S/C17H31NO12/c1-6(21)18-11-7(22)2-17(28,30-16(11)12(24)8(23)4-19)3-9-13(25)15(27)14(26)10(5-20)29-9/h7-16,19-20,22-28H,2-5H2,1H3,(H,18,21)/t7-,8+,9?,10+,11+,12+,13-,14-,15+,16+,17-/m0/s1
InChIKeyZCWRXPGXAQDMGE-IOMZDPMFSA-N
XLogP-5.72
TPSA229.63 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500441.43
LogP ≤ 5-5.72
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze N-[(2R,3R,4S,6S)-4,6-dihydroxy-6-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide with MolForge

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Related Compounds

(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 162068376
(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
N-[(2R,3R,4S,6S)-4,6-dihydroxy-6-[(2-oxoethylamino)methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide
CID 20705967
(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 101081623
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696
(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
(5R,6S)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 59331135
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate
CID 68765363

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,6S)-4,6-dihydroxy-6-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4S,6S)-4,6-dihydroxy-6-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide (CID 22842063) is N-[(2R,3R,4S,6S)-4,6-dihydroxy-6-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4S,6S)-4,6-dihydroxy-6-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4S,6S)-4,6-dihydroxy-6-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(CC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C[C@@H]1O.
What is the InChIKey of N-[(2R,3R,4S,6S)-4,6-dihydroxy-6-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide?
The InChIKey is ZCWRXPGXAQDMGE-IOMZDPMFSA-N. The full InChI is InChI=1S/C17H31NO12/c1-6(21)18-11-7(22)2-17(28,30-16(11)12(24)8(23)4-19)3-9-13(25)15(27)14(26)10(5-20)29-9/h7-16,19-20,22-28H,2-5H2,1H3,(H,18,21)/t7-,8+,9?,10+,11+,12+,13-,14-,15+,16+,17-/m0/s1.
What are the key properties of N-[(2R,3R,4S,6S)-4,6-dihydroxy-6-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide?
N-[(2R,3R,4S,6S)-4,6-dihydroxy-6-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide has a molecular weight of 441.43 g/mol, XLogP of -5.72, 7 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,6S)-4,6-dihydroxy-6-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide is sourced from PubChem (CID 22842063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).