3-[4-[(S)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide

C22H27NO7 — CID 130408951

IUPAC3-[4-[(S)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc([C@H](O)[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1
InChIInChI=1S/C22H27NO7/c1-11-8-13(12-4-3-5-14(9-12)22(29)23-2)6-7-15(11)17(25)21-20(28)19(27)18(26)16(10-24)30-21/h3-9,16-21,24-28H,10H2,1-2H3,(H,23,29)/t16-,17+,18-,19+,20+,21-/m1/s1
InChIKeyBQKOPRXLZXVLEL-ZWJPJJENSA-N
MW417.46 g/mol
LogP-0.10
Rot. Bonds5

About 3-[4-[(S)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide

3-[4-[(S)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide (PubChem CID 130408951) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-[4-[(S)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[(S)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
PubChem CID130408951
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name3-[4-[(S)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc([C@H](O)[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1
InChIInChI=1S/C22H27NO7/c1-11-8-13(12-4-3-5-14(9-12)22(29)23-2)6-7-15(11)17(25)21-20(28)19(27)18(26)16(10-24)30-21/h3-9,16-21,24-28H,10H2,1-2H3,(H,23,29)/t16-,17+,18-,19+,20+,21-/m1/s1
InChIKeyBQKOPRXLZXVLEL-ZWJPJJENSA-N
XLogP-0.10
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 5-0.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(S)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide?
The IUPAC name of 3-[4-[(S)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide (CID 130408951) is 3-[4-[(S)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-[(S)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide?
The canonical SMILES for 3-[4-[(S)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc([C@H](O)[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1.
What is the InChIKey of 3-[4-[(S)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide?
The InChIKey is BQKOPRXLZXVLEL-ZWJPJJENSA-N. The full InChI is InChI=1S/C22H27NO7/c1-11-8-13(12-4-3-5-14(9-12)22(29)23-2)6-7-15(11)17(25)21-20(28)19(27)18(26)16(10-24)30-21/h3-9,16-21,24-28H,10H2,1-2H3,(H,23,29)/t16-,17+,18-,19+,20+,21-/m1/s1.
What are the key properties of 3-[4-[(S)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide?
3-[4-[(S)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide has a molecular weight of 417.46 g/mol, XLogP of -0.10, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(S)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 130408951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).