N-[[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]but-3-ynamide

C16H25NO11 — CID 159135871

IUPACN-[[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]but-3-ynamide
SMILESC#CCC(=O)NCC1O[C@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H25NO11/c1-2-3-8(19)17-4-6-9(20)11(22)13(24)15(26-6)28-16-14(25)12(23)10(21)7(5-18)27-16/h1,6-7,9-16,18,20-25H,3-5H2,(H,17,19)/t6?,7?,9-,10-,11+,12?,13?,14-,15-,16-/m1/s1
InChIKeyBERYKODBUCZNMG-ICNVIZPGSA-N
MW407.37 g/mol
LogP-5.25
Rot. Bonds6

About N-[[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]but-3-ynamide

N-[[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]but-3-ynamide (PubChem CID 159135871) has the molecular formula C16H25NO11 and a molecular weight of 407.37 g/mol. Its IUPAC name is N-[[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]but-3-ynamide.

Molecular Properties

Compound NameN-[[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]but-3-ynamide
PubChem CID159135871
Molecular FormulaC16H25NO11
Molecular Weight407.37 g/mol
Exact Mass407.14
IUPAC NameN-[[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]but-3-ynamide
SMILESC#CCC(=O)NCC1O[C@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H25NO11/c1-2-3-8(19)17-4-6-9(20)11(22)13(24)15(26-6)28-16-14(25)12(23)10(21)7(5-18)27-16/h1,6-7,9-16,18,20-25H,3-5H2,(H,17,19)/t6?,7?,9-,10-,11+,12?,13?,14-,15-,16-/m1/s1
InChIKeyBERYKODBUCZNMG-ICNVIZPGSA-N
XLogP-5.25
TPSA198.40 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500407.37
LogP ≤ 5-5.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]but-3-ynamide with MolForge

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Related Compounds

(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;dihydrate
CID 53393673
N-[[(3S,5S,6R)-6-[(1R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide
CID 146810673
bis(carbon dioxide);(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2R,3S,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 157250453
(2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 123922812
N-[(2R,4R,5R)-4-hydroxy-6-(hydroxymethyl)-2-prop-2-ynoxy-5-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 58177667

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]but-3-ynamide?
The IUPAC name of N-[[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]but-3-ynamide (CID 159135871) is N-[[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]but-3-ynamide.
What is the SMILES notation for N-[[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]but-3-ynamide?
The canonical SMILES for N-[[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]but-3-ynamide is C#CCC(=O)NCC1O[C@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]but-3-ynamide?
The InChIKey is BERYKODBUCZNMG-ICNVIZPGSA-N. The full InChI is InChI=1S/C16H25NO11/c1-2-3-8(19)17-4-6-9(20)11(22)13(24)15(26-6)28-16-14(25)12(23)10(21)7(5-18)27-16/h1,6-7,9-16,18,20-25H,3-5H2,(H,17,19)/t6?,7?,9-,10-,11+,12?,13?,14-,15-,16-/m1/s1.
What are the key properties of N-[[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]but-3-ynamide?
N-[[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]but-3-ynamide has a molecular weight of 407.37 g/mol, XLogP of -5.25, 6 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]but-3-ynamide is sourced from PubChem (CID 159135871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).