N-ethyl-2,6-dihydroxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide

C23H29NO9 — CID 24768285

IUPACN-ethyl-2,6-dihydroxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
SMILESCCNC(=O)c1c(O)c(Cc2ccc(OC)cc2)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIInChI=1S/C23H29NO9/c1-3-24-23(31)16-17(26)12(8-11-4-6-13(32-2)7-5-11)9-14(18(16)27)22-21(30)20(29)19(28)15(10-25)33-22/h4-7,9,15,19-22,25-30H,3,8,10H2,1-2H3,(H,24,31)/t15-,19-,20+,21-,22+/m1/s1
InChIKeyZXQPEYYMUBKGOA-JLMLEOCNSA-N
MW463.48 g/mol
LogP-0.04
Rot. Bonds7

About N-ethyl-2,6-dihydroxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide

N-ethyl-2,6-dihydroxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide (PubChem CID 24768285) has the molecular formula C23H29NO9 and a molecular weight of 463.48 g/mol. Its IUPAC name is N-ethyl-2,6-dihydroxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-2,6-dihydroxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
PubChem CID24768285
Molecular FormulaC23H29NO9
Molecular Weight463.48 g/mol
Exact Mass463.18
IUPAC NameN-ethyl-2,6-dihydroxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
SMILESCCNC(=O)c1c(O)c(Cc2ccc(OC)cc2)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIInChI=1S/C23H29NO9/c1-3-24-23(31)16-17(26)12(8-11-4-6-13(32-2)7-5-11)9-14(18(16)27)22-21(30)20(29)19(28)15(10-25)33-22/h4-7,9,15,19-22,25-30H,3,8,10H2,1-2H3,(H,24,31)/t15-,19-,20+,21-,22+/m1/s1
InChIKeyZXQPEYYMUBKGOA-JLMLEOCNSA-N
XLogP-0.04
TPSA168.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 5-0.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze N-ethyl-2,6-dihydroxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,6-dihydroxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide?
The IUPAC name of N-ethyl-2,6-dihydroxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide (CID 24768285) is N-ethyl-2,6-dihydroxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide.
What is the SMILES notation for N-ethyl-2,6-dihydroxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide?
The canonical SMILES for N-ethyl-2,6-dihydroxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide is CCNC(=O)c1c(O)c(Cc2ccc(OC)cc2)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O.
What is the InChIKey of N-ethyl-2,6-dihydroxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide?
The InChIKey is ZXQPEYYMUBKGOA-JLMLEOCNSA-N. The full InChI is InChI=1S/C23H29NO9/c1-3-24-23(31)16-17(26)12(8-11-4-6-13(32-2)7-5-11)9-14(18(16)27)22-21(30)20(29)19(28)15(10-25)33-22/h4-7,9,15,19-22,25-30H,3,8,10H2,1-2H3,(H,24,31)/t15-,19-,20+,21-,22+/m1/s1.
What are the key properties of N-ethyl-2,6-dihydroxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide?
N-ethyl-2,6-dihydroxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide has a molecular weight of 463.48 g/mol, XLogP of -0.04, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,6-dihydroxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide is sourced from PubChem (CID 24768285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).