N-[[3-methoxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide

C23H37NO8 — CID 102380102

IUPACN-[[3-methoxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide
SMILESCCCCCCCCC(=O)NCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(OC)c1
InChIInChI=1S/C23H37NO8/c1-3-4-5-6-7-8-9-19(26)24-13-15-10-11-16(17(12-15)30-2)31-23-22(29)21(28)20(27)18(14-25)32-23/h10-12,18,20-23,25,27-29H,3-9,13-14H2,1-2H3,(H,24,26)/t18-,20-,21+,22+,23-/m1/s1
InChIKeyJDOMMYNAVUPDNG-LFDQFFAPSA-N
MW455.55 g/mol
LogP1.24
Rot. Bonds13

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

N-[[3-methoxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide (PubChem CID 102380102) has the molecular formula C23H37NO8 and a molecular weight of 455.55 g/mol. Its IUPAC name is N-[[3-methoxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide
PubChem CID102380102
Molecular FormulaC23H37NO8
Molecular Weight455.55 g/mol
Exact Mass455.25
IUPAC NameN-[[3-methoxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide
SMILESCCCCCCCCC(=O)NCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(OC)c1
InChIInChI=1S/C23H37NO8/c1-3-4-5-6-7-8-9-19(26)24-13-15-10-11-16(17(12-15)30-2)31-23-22(29)21(28)20(27)18(14-25)32-23/h10-12,18,20-23,25,27-29H,3-9,13-14H2,1-2H3,(H,24,26)/t18-,20-,21+,22+,23-/m1/s1
InChIKeyJDOMMYNAVUPDNG-LFDQFFAPSA-N
XLogP1.24
TPSA137.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide
CID 67847950
N-[[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-methoxyphenyl]methyl]nonanamide
CID 102380110
[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl decanoate
CID 149251651
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-propylphenoxy)oxane-3,4,5-triol
CID 46186820
N-[(3-methoxy-4-trimethylsilyloxyphenyl)methyl]nonanamide
CID 610544
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
ethyl 3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate
CID 163184187
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CID 2998
2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74124623
N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]hexanamide
CID 19904835
(2S,3R,4S,5S,6R)-2-[4-[(3S,5S)-3,5-dihydroxydecyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10551845
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]dodecanamide
CID 21079998

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide?
The IUPAC name of N-[[3-methoxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide (CID 102380102) is N-[[3-methoxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide.
What is the SMILES notation for N-[[3-methoxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide?
The canonical SMILES for N-[[3-methoxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide is CCCCCCCCC(=O)NCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(OC)c1.
What is the InChIKey of N-[[3-methoxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide?
The InChIKey is JDOMMYNAVUPDNG-LFDQFFAPSA-N. The full InChI is InChI=1S/C23H37NO8/c1-3-4-5-6-7-8-9-19(26)24-13-15-10-11-16(17(12-15)30-2)31-23-22(29)21(28)20(27)18(14-25)32-23/h10-12,18,20-23,25,27-29H,3-9,13-14H2,1-2H3,(H,24,26)/t18-,20-,21+,22+,23-/m1/s1.
What are the key properties of N-[[3-methoxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide?
N-[[3-methoxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide has a molecular weight of 455.55 g/mol, XLogP of 1.24, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide is sourced from PubChem (CID 102380102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).