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

C29H47NO13 — CID 102380110

IUPACN-[[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
SMILESCCCCCCCCC(=O)NCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c(OC)c1
InChIInChI=1S/C29H47NO13/c1-3-4-5-6-7-8-9-21(33)30-13-16-10-11-17(18(12-16)39-2)40-28-26(38)24(36)27(20(15-32)42-28)43-29-25(37)23(35)22(34)19(14-31)41-29/h10-12,19-20,22-29,31-32,34-38H,3-9,13-15H2,1-2H3,(H,30,33)/t19-,20-,22-,23+,24-,25-,26-,27-,28-,29-/m1/s1
InChIKeyIIWHGDRHKSGXPF-YDKOIQLQSA-N
MW617.69 g/mol
LogP-0.94
Rot. Bonds16

About 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

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 (PubChem CID 102380110) has the molecular formula C29H47NO13 and a molecular weight of 617.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID102380110
Molecular FormulaC29H47NO13
Molecular Weight617.69 g/mol
Exact Mass617.30
IUPAC NameN-[[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
SMILESCCCCCCCCC(=O)NCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c(OC)c1
InChIInChI=1S/C29H47NO13/c1-3-4-5-6-7-8-9-21(33)30-13-16-10-11-17(18(12-16)39-2)40-28-26(38)24(36)27(20(15-32)42-28)43-29-25(37)23(35)22(34)19(14-31)41-29/h10-12,19-20,22-29,31-32,34-38H,3-9,13-15H2,1-2H3,(H,30,33)/t19-,20-,22-,23+,24-,25-,26-,27-,28-,29-/m1/s1
InChIKeyIIWHGDRHKSGXPF-YDKOIQLQSA-N
XLogP-0.94
TPSA216.86 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.69
LogP ≤ 5-0.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[[3-methoxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide
CID 102380102
N-[[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide
CID 67847950
[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl decanoate
CID 149251651
N-[4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]hexadecanamide
CID 100939598
N-[(3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]octadecanamide
CID 67702927
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-propylphenoxy)oxane-3,4,5-triol
CID 46186820
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-octylphenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86749339
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-(4-heptylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86749341
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121257699
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;octanoic acid
CID 146629021
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-[[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC(=O)NCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is IIWHGDRHKSGXPF-YDKOIQLQSA-N. The full InChI is InChI=1S/C29H47NO13/c1-3-4-5-6-7-8-9-21(33)30-13-16-10-11-17(18(12-16)39-2)40-28-26(38)24(36)27(20(15-32)42-28)43-29-25(37)23(35)22(34)19(14-31)41-29/h10-12,19-20,22-29,31-32,34-38H,3-9,13-15H2,1-2H3,(H,30,33)/t19-,20-,22-,23+,24-,25-,26-,27-,28-,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 617.69 g/mol, XLogP of -0.94, 16 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102380110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).