N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxyhexoxy)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide

C26H47NO20 — CID 91850543

IUPACN-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxyhexoxy)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](OCC(O)C(O)C(O)C(O)CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H47NO20/c1-7-14(34)18(38)20(40)25(43-7)47-23-13(27-8(2)31)24(42-6-10(33)16(36)15(35)9(32)3-28)45-12(5-30)22(23)46-26-21(41)19(39)17(37)11(4-29)44-26/h7,9-26,28-30,32-41H,3-6H2,1-2H3,(H,27,31)/t7-,9?,10?,11+,12+,13+,14+,15?,16?,17-,18+,19-,20-,21+,22+,23+,24+,25-,26-/m0/s1
InChIKeyCWAKXSOYQQDVJM-IWBCYZJYSA-N
MW693.65 g/mol
LogP-8.94
Rot. Bonds14

About N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxyhexoxy)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxyhexoxy)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide (PubChem CID 91850543) has the molecular formula C26H47NO20 and a molecular weight of 693.65 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxyhexoxy)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxyhexoxy)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
PubChem CID91850543
Molecular FormulaC26H47NO20
Molecular Weight693.65 g/mol
Exact Mass693.27
IUPAC NameN-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxyhexoxy)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](OCC(O)C(O)C(O)C(O)CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H47NO20/c1-7-14(34)18(38)20(40)25(43-7)47-23-13(27-8(2)31)24(42-6-10(33)16(36)15(35)9(32)3-28)45-12(5-30)22(23)46-26-21(41)19(39)17(37)11(4-29)44-26/h7,9-26,28-30,32-41H,3-6H2,1-2H3,(H,27,31)/t7-,9?,10?,11+,12+,13+,14+,15?,16?,17-,18+,19-,20-,21+,22+,23+,24+,25-,26-/m0/s1
InChIKeyCWAKXSOYQQDVJM-IWBCYZJYSA-N
XLogP-8.94
TPSA347.47 Ų
H-Bond Donors14
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.65
LogP ≤ 5-8.94
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1020

Analyze N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxyhexoxy)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 91858675
N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 53356713
N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 91853036
N-[(2R,3R,4R,5S,6R)-2-[(2R,3S,4S,5S)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 91851744
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl]acetamide
CID 91857770
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-4-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 176511606
N-[(2S,3R,4R,5S,6R)-2-[3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 10876895
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 176511845
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-6-[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 176511720
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-2-yl]methoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 176512633
N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91852709
N-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(2,3-dihydroxypropoxy)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 171126400

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxyhexoxy)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxyhexoxy)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide (CID 91850543) is N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxyhexoxy)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxyhexoxy)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxyhexoxy)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](OCC(O)C(O)C(O)C(O)CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxyhexoxy)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide?
The InChIKey is CWAKXSOYQQDVJM-IWBCYZJYSA-N. The full InChI is InChI=1S/C26H47NO20/c1-7-14(34)18(38)20(40)25(43-7)47-23-13(27-8(2)31)24(42-6-10(33)16(36)15(35)9(32)3-28)45-12(5-30)22(23)46-26-21(41)19(39)17(37)11(4-29)44-26/h7,9-26,28-30,32-41H,3-6H2,1-2H3,(H,27,31)/t7-,9?,10?,11+,12+,13+,14+,15?,16?,17-,18+,19-,20-,21+,22+,23+,24+,25-,26-/m0/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxyhexoxy)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide?
N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxyhexoxy)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide has a molecular weight of 693.65 g/mol, XLogP of -8.94, 14 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxyhexoxy)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 91850543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).