N-(2-hydroxyethyl)-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide

C21H25NO8 — CID 71074179

IUPACN-(2-hydroxyethyl)-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
SMILESO=C(NCCO)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2)c1
InChIInChI=1S/C21H25NO8/c23-9-8-22-20(28)14-3-1-2-13(10-14)12-4-6-15(7-5-12)29-21-19(27)18(26)17(25)16(11-24)30-21/h1-7,10,16-19,21,23-27H,8-9,11H2,(H,22,28)/t16-,17-,18-,19-,21+/m1/s1
InChIKeyNLURUFPXQYULDW-FKAKKMJLSA-N
MW419.43 g/mol
LogP-0.75
Rot. Bonds7

About N-(2-hydroxyethyl)-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide

N-(2-hydroxyethyl)-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide (PubChem CID 71074179) has the molecular formula C21H25NO8 and a molecular weight of 419.43 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
PubChem CID71074179
Molecular FormulaC21H25NO8
Molecular Weight419.43 g/mol
Exact Mass419.16
IUPAC NameN-(2-hydroxyethyl)-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
SMILESO=C(NCCO)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2)c1
InChIInChI=1S/C21H25NO8/c23-9-8-22-20(28)14-3-1-2-13(10-14)12-4-6-15(7-5-12)29-21-19(27)18(26)17(25)16(11-24)30-21/h1-7,10,16-19,21,23-27H,8-9,11H2,(H,22,28)/t16-,17-,18-,19-,21+/m1/s1
InChIKeyNLURUFPXQYULDW-FKAKKMJLSA-N
XLogP-0.75
TPSA148.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.43
LogP ≤ 5-0.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide (CID 71074179) is N-(2-hydroxyethyl)-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide is O=C(NCCO)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2)c1.
What is the InChIKey of N-(2-hydroxyethyl)-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide?
The InChIKey is NLURUFPXQYULDW-FKAKKMJLSA-N. The full InChI is InChI=1S/C21H25NO8/c23-9-8-22-20(28)14-3-1-2-13(10-14)12-4-6-15(7-5-12)29-21-19(27)18(26)17(25)16(11-24)30-21/h1-7,10,16-19,21,23-27H,8-9,11H2,(H,22,28)/t16-,17-,18-,19-,21+/m1/s1.
What are the key properties of N-(2-hydroxyethyl)-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide?
N-(2-hydroxyethyl)-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide has a molecular weight of 419.43 g/mol, XLogP of -0.75, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide is sourced from PubChem (CID 71074179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).