N-[4-acetamido-2,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]acetamide

C16H30N2O11 — CID 165345195

IUPACN-[4-acetamido-2,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]acetamide
SMILESCC(=O)NCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(NC(C)=O)C(O)CO
InChIInChI=1S/C16H30N2O11/c1-6(21)17-3-8(23)15(11(9(24)4-19)18-7(2)22)29-16-14(27)13(26)12(25)10(5-20)28-16/h8-16,19-20,23-27H,3-5H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyYKEJBHVKNSFSQE-UHFFFAOYSA-N
MW426.42 g/mol
LogP-5.47
Rot. Bonds10

About N-[4-acetamido-2,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]acetamide

N-[4-acetamido-2,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]acetamide (PubChem CID 165345195) has the molecular formula C16H30N2O11 and a molecular weight of 426.42 g/mol. Its IUPAC name is N-[4-acetamido-2,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]acetamide.

Molecular Properties

Compound NameN-[4-acetamido-2,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]acetamide
PubChem CID165345195
Molecular FormulaC16H30N2O11
Molecular Weight426.42 g/mol
Exact Mass426.18
IUPAC NameN-[4-acetamido-2,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]acetamide
SMILESCC(=O)NCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(NC(C)=O)C(O)CO
InChIInChI=1S/C16H30N2O11/c1-6(21)17-3-8(23)15(11(9(24)4-19)18-7(2)22)29-16-14(27)13(26)12(25)10(5-20)28-16/h8-16,19-20,23-27H,3-5H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyYKEJBHVKNSFSQE-UHFFFAOYSA-N
XLogP-5.47
TPSA218.27 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500426.42
LogP ≤ 5-5.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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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
(2S,4R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,4,5-tetrol
CID 121434245
N-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,5,6-tetrahydroxyhexan-2-yl]acetamide
CID 91861960
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1,2,4-trihydroxypentan-3-yloxy)oxane-3,4,5-triol
CID 18639325
(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59476548
(2S,3R,4R,5S)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 97050132
(3S,4R)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59574112
(3R,4S,5R)-3,5,6-trihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 59762884
(2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid
CID 3081214
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(2-hydroxyethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 101015734
N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91851302
N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 162885081

Frequently Asked Questions

What is the IUPAC name of N-[4-acetamido-2,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]acetamide?
The IUPAC name of N-[4-acetamido-2,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]acetamide (CID 165345195) is N-[4-acetamido-2,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]acetamide.
What is the SMILES notation for N-[4-acetamido-2,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]acetamide?
The canonical SMILES for N-[4-acetamido-2,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]acetamide is CC(=O)NCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(NC(C)=O)C(O)CO.
What is the InChIKey of N-[4-acetamido-2,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]acetamide?
The InChIKey is YKEJBHVKNSFSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O11/c1-6(21)17-3-8(23)15(11(9(24)4-19)18-7(2)22)29-16-14(27)13(26)12(25)10(5-20)28-16/h8-16,19-20,23-27H,3-5H2,1-2H3,(H,17,21)(H,18,22).
What are the key properties of N-[4-acetamido-2,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]acetamide?
N-[4-acetamido-2,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]acetamide has a molecular weight of 426.42 g/mol, XLogP of -5.47, 10 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-acetamido-2,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]acetamide is sourced from PubChem (CID 165345195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).