3-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide

C15H31NO6 — CID 18667373

IUPAC3-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide
SMILESCCCCC(CC)CC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C15H31NO6/c1-3-5-6-10(4-2)7-13(20)16-8-11(18)14(21)15(22)12(19)9-17/h10-12,14-15,17-19,21-22H,3-9H2,1-2H3,(H,16,20)/t10?,11-,12+,14+,15+/m0/s1
InChIKeyMWVVUHPTMIYPPS-IFBZQCCDSA-N
MW321.41 g/mol
LogP-0.86
Rot. Bonds12

About 3-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide

3-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide (PubChem CID 18667373) has the molecular formula C15H31NO6 and a molecular weight of 321.41 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide.

Molecular Properties

Compound Name3-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide
PubChem CID18667373
Molecular FormulaC15H31NO6
Molecular Weight321.41 g/mol
Exact Mass321.22
IUPAC Name3-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide
SMILESCCCCC(CC)CC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C15H31NO6/c1-3-5-6-10(4-2)7-13(20)16-8-11(18)14(21)15(22)12(19)9-17/h10-12,14-15,17-19,21-22H,3-9H2,1-2H3,(H,16,20)/t10?,11-,12+,14+,15+/m0/s1
InChIKeyMWVVUHPTMIYPPS-IFBZQCCDSA-N
XLogP-0.86
TPSA130.25 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.41
LogP ≤ 5-0.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide?
The IUPAC name of 3-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide (CID 18667373) is 3-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide.
What is the SMILES notation for 3-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide?
The canonical SMILES for 3-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide is CCCCC(CC)CC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 3-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide?
The InChIKey is MWVVUHPTMIYPPS-IFBZQCCDSA-N. The full InChI is InChI=1S/C15H31NO6/c1-3-5-6-10(4-2)7-13(20)16-8-11(18)14(21)15(22)12(19)9-17/h10-12,14-15,17-19,21-22H,3-9H2,1-2H3,(H,16,20)/t10?,11-,12+,14+,15+/m0/s1.
What are the key properties of 3-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide?
3-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide has a molecular weight of 321.41 g/mol, XLogP of -0.86, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]heptanamide is sourced from PubChem (CID 18667373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).