N-[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-2-yl]acetamide

C14H25NO10 — CID 53431984

IUPACN-[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-2-yl]acetamide
SMILESCC(=O)NC(C=O)C(OC1OC(C)C(O)C(O)C1O)C(O)C(O)CO
InChIInChI=1S/C14H25NO10/c1-5-9(20)11(22)12(23)14(24-5)25-13(10(21)8(19)4-17)7(3-16)15-6(2)18/h3,5,7-14,17,19-23H,4H2,1-2H3,(H,15,18)
InChIKeyYDWJUIXDZSJZHH-UHFFFAOYSA-N
MW367.35 g/mol
LogP-4.38
Rot. Bonds8

About N-[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-2-yl]acetamide

N-[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-2-yl]acetamide (PubChem CID 53431984) has the molecular formula C14H25NO10 and a molecular weight of 367.35 g/mol. Its IUPAC name is N-[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-2-yl]acetamide.

Molecular Properties

Compound NameN-[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-2-yl]acetamide
PubChem CID53431984
Molecular FormulaC14H25NO10
Molecular Weight367.35 g/mol
Exact Mass367.15
IUPAC NameN-[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-2-yl]acetamide
SMILESCC(=O)NC(C=O)C(OC1OC(C)C(O)C(O)C1O)C(O)C(O)CO
InChIInChI=1S/C14H25NO10/c1-5-9(20)11(22)12(23)14(24-5)25-13(10(21)8(19)4-17)7(3-16)15-6(2)18/h3,5,7-14,17,19-23H,4H2,1-2H3,(H,15,18)
InChIKeyYDWJUIXDZSJZHH-UHFFFAOYSA-N
XLogP-4.38
TPSA186.01 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.35
LogP ≤ 5-4.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[4,5,6-trihydroxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]acetamide
CID 5147968
(2R,3S,4R,5R)-3,5,6-trihydroxy-2,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexanal
CID 89454391
(2R,3S,4S)-4,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal
CID 53477865
disodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 154728824
6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171042483
N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[(2R)-3-oxobutan-2-yl]oxyhexan-2-yl]acetamide
CID 167008838
(2R,3S,4S,5S)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,4,6-pentol
CID 91862601
(2R,3R,4S,5R)-2-amino-3-[(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-4,5,6-trihydroxyhexanal
CID 121434409
(4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2-dihydroxy-6-oxo-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 46881481
(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-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]oxyhexanal
CID 171714337
(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxyoxane-2-carboxylic acid
CID 165357004
N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 162857828

Frequently Asked Questions

What is the IUPAC name of N-[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-2-yl]acetamide?
The IUPAC name of N-[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-2-yl]acetamide (CID 53431984) is N-[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-2-yl]acetamide.
What is the SMILES notation for N-[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-2-yl]acetamide?
The canonical SMILES for N-[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-2-yl]acetamide is CC(=O)NC(C=O)C(OC1OC(C)C(O)C(O)C1O)C(O)C(O)CO.
What is the InChIKey of N-[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-2-yl]acetamide?
The InChIKey is YDWJUIXDZSJZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO10/c1-5-9(20)11(22)12(23)14(24-5)25-13(10(21)8(19)4-17)7(3-16)15-6(2)18/h3,5,7-14,17,19-23H,4H2,1-2H3,(H,15,18).
What are the key properties of N-[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-2-yl]acetamide?
N-[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-2-yl]acetamide has a molecular weight of 367.35 g/mol, XLogP of -4.38, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-2-yl]acetamide is sourced from PubChem (CID 53431984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).