N-[(2S,4R,5R)-4-[(2S,5S,6S)-6-acetyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide

C17H29NO10 — CID 59862202

IUPACN-[(2S,4R,5R)-4-[(2S,5S,6S)-6-acetyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
SMILESCO[C@H]1C(O)C(O)[C@@H](O[C@@H]2C(NC(C)=O)[C@H](C)OC(CO)[C@@H]2O)O[C@@H]1C(C)=O
InChIInChI=1S/C17H29NO10/c1-6(20)14-16(25-4)12(23)13(24)17(27-14)28-15-10(18-8(3)21)7(2)26-9(5-19)11(15)22/h7,9-17,19,22-24H,5H2,1-4H3,(H,18,21)/t7-,9?,10?,11-,12?,13?,14+,15+,16-,17+/m0/s1
InChIKeyRSKRIZFJVJCZIC-YUHQVPEUSA-N
MW407.42 g/mol
LogP-2.93
Rot. Bonds6

About N-[(2S,4R,5R)-4-[(2S,5S,6S)-6-acetyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide

N-[(2S,4R,5R)-4-[(2S,5S,6S)-6-acetyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide (PubChem CID 59862202) has the molecular formula C17H29NO10 and a molecular weight of 407.42 g/mol. Its IUPAC name is N-[(2S,4R,5R)-4-[(2S,5S,6S)-6-acetyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4R,5R)-4-[(2S,5S,6S)-6-acetyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
PubChem CID59862202
Molecular FormulaC17H29NO10
Molecular Weight407.42 g/mol
Exact Mass407.18
IUPAC NameN-[(2S,4R,5R)-4-[(2S,5S,6S)-6-acetyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
SMILESCO[C@H]1C(O)C(O)[C@@H](O[C@@H]2C(NC(C)=O)[C@H](C)OC(CO)[C@@H]2O)O[C@@H]1C(C)=O
InChIInChI=1S/C17H29NO10/c1-6(20)14-16(25-4)12(23)13(24)17(27-14)28-15-10(18-8(3)21)7(2)26-9(5-19)11(15)22/h7,9-17,19,22-24H,5H2,1-4H3,(H,18,21)/t7-,9?,10?,11-,12?,13?,14+,15+,16-,17+/m0/s1
InChIKeyRSKRIZFJVJCZIC-YUHQVPEUSA-N
XLogP-2.93
TPSA164.01 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 5-2.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Related Compounds

N-[(2S,3R,5S)-4-[(2R,5S)-6-[[[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]carbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 168756732
N-[(2S,4R,5S)-4-[(2S,4R,5S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 166002039
6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxy-N,N-dimethyloxane-2-carboxamide
CID 21363447
(3S)-6-[(3R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 163831535
N-[(2R,3R,4S,5R,6R)-5-acetamido-6-hydroxy-2-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 156617134
(3S,4R,6R)-3-[(2S,4R,5S)-3-acetamido-4-[(2R,4S)-6-carboxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 90069123
(3S,4R,6R)-3-[(2S,4R,5S)-3-acetamido-4-[(2R,4R,5S)-3,4-dihydroxy-5-methoxy-6-[2-(2-methoxyethoxy)ethylcarbamoyl]oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 156663132
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5S,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-3-yl]acetamide
CID 156616799
N-[(2R,3S,4S,5R,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 10482016
6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]oxane-2-carboxamide
CID 158336779
N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 3660162
N-[(2R,4R,5S)-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70842014

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,5R)-4-[(2S,5S,6S)-6-acetyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide?
The IUPAC name of N-[(2S,4R,5R)-4-[(2S,5S,6S)-6-acetyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide (CID 59862202) is N-[(2S,4R,5R)-4-[(2S,5S,6S)-6-acetyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,4R,5R)-4-[(2S,5S,6S)-6-acetyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,4R,5R)-4-[(2S,5S,6S)-6-acetyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide is CO[C@H]1C(O)C(O)[C@@H](O[C@@H]2C(NC(C)=O)[C@H](C)OC(CO)[C@@H]2O)O[C@@H]1C(C)=O.
What is the InChIKey of N-[(2S,4R,5R)-4-[(2S,5S,6S)-6-acetyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide?
The InChIKey is RSKRIZFJVJCZIC-YUHQVPEUSA-N. The full InChI is InChI=1S/C17H29NO10/c1-6(20)14-16(25-4)12(23)13(24)17(27-14)28-15-10(18-8(3)21)7(2)26-9(5-19)11(15)22/h7,9-17,19,22-24H,5H2,1-4H3,(H,18,21)/t7-,9?,10?,11-,12?,13?,14+,15+,16-,17+/m0/s1.
What are the key properties of N-[(2S,4R,5R)-4-[(2S,5S,6S)-6-acetyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide?
N-[(2S,4R,5R)-4-[(2S,5S,6S)-6-acetyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide has a molecular weight of 407.42 g/mol, XLogP of -2.93, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,5R)-4-[(2S,5S,6S)-6-acetyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide is sourced from PubChem (CID 59862202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).