N-[(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C23H40N2O16 — CID 162939348

IUPACN-[(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCO[C@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C23H40N2O16/c1-7(28)24-12-17(33)14(30)9(4-26)38-21(12)37-6-11-16(32)19(35)20(23(36-3)40-11)41-22-13(25-8(2)29)18(34)15(31)10(5-27)39-22/h9-23,26-27,30-35H,4-6H2,1-3H3,(H,24,28)(H,25,29)/t9-,10-,11+,12+,13+,14+,15+,16+,17-,18-,19+,20-,21+,22-,23-/m0/s1
InChIKeyBKAGCIJXGKDTBT-VYCCRFIISA-N
MW600.57 g/mol
LogP-6.63
Rot. Bonds10

About N-[(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 162939348) has the molecular formula C23H40N2O16 and a molecular weight of 600.57 g/mol. Its IUPAC name is N-[(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID162939348
Molecular FormulaC23H40N2O16
Molecular Weight600.57 g/mol
Exact Mass600.24
IUPAC NameN-[(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCO[C@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C23H40N2O16/c1-7(28)24-12-17(33)14(30)9(4-26)38-21(12)37-6-11-16(32)19(35)20(23(36-3)40-11)41-22-13(25-8(2)29)18(34)15(31)10(5-27)39-22/h9-23,26-27,30-35H,4-6H2,1-3H3,(H,24,28)(H,25,29)/t9-,10-,11+,12+,13+,14+,15+,16+,17-,18-,19+,20-,21+,22-,23-/m0/s1
InChIKeyBKAGCIJXGKDTBT-VYCCRFIISA-N
XLogP-6.63
TPSA275.42 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.57
LogP ≤ 5-6.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze N-[(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2S,3R,4R,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 118711898
N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91846219
N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91856416
N-[(2R,3S,4R,5R,6R)-2-[[(2R,3S,4R,5S,6S)-5-acetamido-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 67879085
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-[(2S,3S,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91858810
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
CID 54378063
N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-5-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 162994851
N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-propoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11734842
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxymethyl]-3,5,6-trihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91845042
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91848898
N-[(2S,3S,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 67879093
N-[(2R,3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91852485

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 162939348) is N-[(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CO[C@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O.
What is the InChIKey of N-[(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is BKAGCIJXGKDTBT-VYCCRFIISA-N. The full InChI is InChI=1S/C23H40N2O16/c1-7(28)24-12-17(33)14(30)9(4-26)38-21(12)37-6-11-16(32)19(35)20(23(36-3)40-11)41-22-13(25-8(2)29)18(34)15(31)10(5-27)39-22/h9-23,26-27,30-35H,4-6H2,1-3H3,(H,24,28)(H,25,29)/t9-,10-,11+,12+,13+,14+,15+,16+,17-,18-,19+,20-,21+,22-,23-/m0/s1.
What are the key properties of N-[(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 600.57 g/mol, XLogP of -6.63, 10 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 162939348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).