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

C14H25NO9 — CID 5288292

IUPACN-[(3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H25NO9/c1-5-9(18)11(20)12(21)14(23-5)24-13-7(15-6(2)17)4-22-8(3-16)10(13)19/h5,7-14,16,18-21H,3-4H2,1-2H3,(H,15,17)/t5-,7-,8+,9+,10+,11+,12-,13+,14+/m0/s1
InChIKeyVSIBQEVRUCQEPI-ULDPZZKMSA-N
MW351.35 g/mol
LogP-3.54
Rot. Bonds4

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

N-[(3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide (PubChem CID 5288292) has the molecular formula C14H25NO9 and a molecular weight of 351.35 g/mol. Its IUPAC name is N-[(3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
PubChem CID5288292
Molecular FormulaC14H25NO9
Molecular Weight351.35 g/mol
Exact Mass351.15
IUPAC NameN-[(3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H25NO9/c1-5-9(18)11(20)12(21)14(23-5)24-13-7(15-6(2)17)4-22-8(3-16)10(13)19/h5,7-14,16,18-21H,3-4H2,1-2H3,(H,15,17)/t5-,7-,8+,9+,10+,11+,12-,13+,14+/m0/s1
InChIKeyVSIBQEVRUCQEPI-ULDPZZKMSA-N
XLogP-3.54
TPSA157.94 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.35
LogP ≤ 5-3.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze N-[(3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,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-[2-[3,5-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxy-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 70841388
N-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 146475620
N-[(3R,4R,5S,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91856520
N-[(3S,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide;(2R,3S,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 5287623
N-[(3S,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 5288281
N-[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 156616209
N-[(3R,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91859245
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 67767161
N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 56992651
N-[(2S,3S,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 162982146
N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 91850134
N-[(3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 146015665

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide?
The IUPAC name of N-[(3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide (CID 5288292) is N-[(3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide is CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide?
The InChIKey is VSIBQEVRUCQEPI-ULDPZZKMSA-N. The full InChI is InChI=1S/C14H25NO9/c1-5-9(18)11(20)12(21)14(23-5)24-13-7(15-6(2)17)4-22-8(3-16)10(13)19/h5,7-14,16,18-21H,3-4H2,1-2H3,(H,15,17)/t5-,7-,8+,9+,10+,11+,12-,13+,14+/m0/s1.
What are the key properties of N-[(3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide?
N-[(3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide has a molecular weight of 351.35 g/mol, XLogP of -3.54, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 5288292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).