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

C25H43NO18 — CID 102281457

IUPACN-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@H](O)[C@H](C)O[C@@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O[C@H]2OC[C@@H](O)C[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H43NO18/c1-7-14(32)19(18(36)22(37)39-7)42-25-21(44-24-13(26-8(2)29)17(35)15(33)11(4-27)40-24)20(16(34)12(5-28)41-25)43-23-10(31)3-9(30)6-38-23/h7,9-25,27-28,30-37H,3-6H2,1-2H3,(H,26,29)/t7-,9-,10+,11+,12+,13+,14+,15-,16+,17+,18-,19+,20-,21-,22+,23+,24-,25+/m0/s1
InChIKeyWXCKWKZNUSIUCG-DUXXSKCUSA-N
MW645.61 g/mol
LogP-6.91
Rot. Bonds9

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

N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 102281457) has the molecular formula C25H43NO18 and a molecular weight of 645.61 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID102281457
Molecular FormulaC25H43NO18
Molecular Weight645.61 g/mol
Exact Mass645.25
IUPAC NameN-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@H](O)[C@H](C)O[C@@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O[C@H]2OC[C@@H](O)C[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H43NO18/c1-7-14(32)19(18(36)22(37)39-7)42-25-21(44-24-13(26-8(2)29)17(35)15(33)11(4-27)40-24)20(16(34)12(5-28)41-25)43-23-10(31)3-9(30)6-38-23/h7,9-25,27-28,30-37H,3-6H2,1-2H3,(H,26,29)/t7-,9-,10+,11+,12+,13+,14+,15-,16+,17+,18-,19+,20-,21-,22+,23+,24-,25+/m0/s1
InChIKeyWXCKWKZNUSIUCG-DUXXSKCUSA-N
XLogP-6.91
TPSA296.01 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500645.61
LogP ≤ 5-6.91
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

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

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Related Compounds

N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]acetamide
CID 10384317
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]acetamide
CID 91860873
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-2-[(2R,3S,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 171933337
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91856472
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide
CID 91846029
N-[(2S,3R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide
CID 126969126
N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5,6-dihydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91850487
N-[(2R,3R,4R,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91849165
N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91846924
N-[(2R,3R,4R,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91861704
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 175735798
N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91853010

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 102281457) is N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@H](O)[C@H](C)O[C@@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O[C@H]2OC[C@@H](O)C[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is WXCKWKZNUSIUCG-DUXXSKCUSA-N. The full InChI is InChI=1S/C25H43NO18/c1-7-14(32)19(18(36)22(37)39-7)42-25-21(44-24-13(26-8(2)29)17(35)15(33)11(4-27)40-24)20(16(34)12(5-28)41-25)43-23-10(31)3-9(30)6-38-23/h7,9-25,27-28,30-37H,3-6H2,1-2H3,(H,26,29)/t7-,9-,10+,11+,12+,13+,14+,15-,16+,17+,18-,19+,20-,21-,22+,23+,24-,25+/m0/s1.
What are the key properties of N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 645.61 g/mol, XLogP of -6.91, 9 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5S)-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 102281457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).