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

C28H37NO11 — CID 73438571

IUPAC4-[3-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(C)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)c2)cc1
InChIInChI=1S/C28H37NO11/c1-13-3-4-16(14-5-7-15(8-6-14)27(37)29-2)9-18(13)39-28-23(33)17(22(32)20(11-30)40-28)10-19-24(34)26(36)25(35)21(12-31)38-19/h3-9,17,19-26,28,30-36H,10-12H2,1-2H3,(H,29,37)/t17-,19+,20+,21+,22-,23-,24+,25+,26+,28-/m0/s1
InChIKeyVFVFQEYOCPQFGD-WCOKOLLISA-N
MW563.60 g/mol
LogP-1.31
Rot. Bonds8

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

4-[3-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-methylphenyl]-N-methylbenzamide (PubChem CID 73438571) has the molecular formula C28H37NO11 and a molecular weight of 563.60 g/mol. Its IUPAC name is 4-[3-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-methylphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-methylphenyl]-N-methylbenzamide
PubChem CID73438571
Molecular FormulaC28H37NO11
Molecular Weight563.60 g/mol
Exact Mass563.24
IUPAC Name4-[3-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(C)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)c2)cc1
InChIInChI=1S/C28H37NO11/c1-13-3-4-16(14-5-7-15(8-6-14)27(37)29-2)9-18(13)39-28-23(33)17(22(32)20(11-30)40-28)10-19-24(34)26(36)25(35)21(12-31)38-19/h3-9,17,19-26,28,30-36H,10-12H2,1-2H3,(H,29,37)/t17-,19+,20+,21+,22-,23-,24+,25+,26+,28-/m0/s1
InChIKeyVFVFQEYOCPQFGD-WCOKOLLISA-N
XLogP-1.31
TPSA198.40 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500563.60
LogP ≤ 5-1.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze 4-[3-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-methylphenyl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-methylphenyl]-N-methylbenzamide?
The IUPAC name of 4-[3-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-methylphenyl]-N-methylbenzamide (CID 73438571) is 4-[3-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-methylphenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[3-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-methylphenyl]-N-methylbenzamide?
The canonical SMILES for 4-[3-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-methylphenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc(C)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)c2)cc1.
What is the InChIKey of 4-[3-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-methylphenyl]-N-methylbenzamide?
The InChIKey is VFVFQEYOCPQFGD-WCOKOLLISA-N. The full InChI is InChI=1S/C28H37NO11/c1-13-3-4-16(14-5-7-15(8-6-14)27(37)29-2)9-18(13)39-28-23(33)17(22(32)20(11-30)40-28)10-19-24(34)26(36)25(35)21(12-31)38-19/h3-9,17,19-26,28,30-36H,10-12H2,1-2H3,(H,29,37)/t17-,19+,20+,21+,22-,23-,24+,25+,26+,28-/m0/s1.
What are the key properties of 4-[3-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-methylphenyl]-N-methylbenzamide?
4-[3-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-methylphenyl]-N-methylbenzamide has a molecular weight of 563.60 g/mol, XLogP of -1.31, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 73438571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).