N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-(4-methoxyphenyl)undecanamide

C48H88N2O10 — CID 122579241

IUPACN-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-(4-methoxyphenyl)undecanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC1OC(COCCCCCCN)C(O)C(O)C1O)NC(=O)CCCCCCCCCCc1ccc(OC)cc1
InChIInChI=1S/C48H88N2O10/c1-3-4-5-6-7-8-9-10-11-15-18-23-28-41(51)44(53)40(36-59-48-47(56)46(55)45(54)42(60-48)37-58-35-26-21-20-25-34-49)50-43(52)29-24-19-16-13-12-14-17-22-27-38-30-32-39(57-2)33-31-38/h30-33,40-42,44-48,51,53-56H,3-29,34-37,49H2,1-2H3,(H,50,52)/t40-,41+,42?,44-,45?,46?,47?,48?/m0/s1
InChIKeyCMVXDEAASOSWLJ-CJMMJAIMSA-N
MW853.24 g/mol
LogP7.41
Rot. Bonds39

About N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-(4-methoxyphenyl)undecanamide

N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-(4-methoxyphenyl)undecanamide (PubChem CID 122579241) has the molecular formula C48H88N2O10 and a molecular weight of 853.24 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-(4-methoxyphenyl)undecanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-(4-methoxyphenyl)undecanamide
PubChem CID122579241
Molecular FormulaC48H88N2O10
Molecular Weight853.24 g/mol
Exact Mass852.64
IUPAC NameN-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-(4-methoxyphenyl)undecanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC1OC(COCCCCCCN)C(O)C(O)C1O)NC(=O)CCCCCCCCCCc1ccc(OC)cc1
InChIInChI=1S/C48H88N2O10/c1-3-4-5-6-7-8-9-10-11-15-18-23-28-41(51)44(53)40(36-59-48-47(56)46(55)45(54)42(60-48)37-58-35-26-21-20-25-34-49)50-43(52)29-24-19-16-13-12-14-17-22-27-38-30-32-39(57-2)33-31-38/h30-33,40-42,44-48,51,53-56H,3-29,34-37,49H2,1-2H3,(H,50,52)/t40-,41+,42?,44-,45?,46?,47?,48?/m0/s1
InChIKeyCMVXDEAASOSWLJ-CJMMJAIMSA-N
XLogP7.41
TPSA193.19 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds39
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500853.24
LogP ≤ 57.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]-5-(4-tetradecoxyphenyl)pentanamide
CID 59341703
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]-5-(4-hexoxyphenyl)pentanamide
CID 59341757
N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxypentan-2-yl]nonanamide
CID 144809075
N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(ethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
CID 25147314
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-phenylhenicosanamide
CID 25134762
N-[(2S,3S,4R)-3,4-dihydroxy-14-phenyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]hexacosanamide
CID 153423637
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-6-(4-phenylphenyl)hexanamide
CID 25134807
N-[(2R,3S,4S)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide
CID 58619337
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]pentacosanamide
CID 58609659
N-[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octadecanamide
CID 175230606
N-[(2R,3R)-3,4-dihydroxy-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]hexacosanamide
CID 174029271
N-[(3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide
CID 90977498

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-(4-methoxyphenyl)undecanamide?
The IUPAC name of N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-(4-methoxyphenyl)undecanamide (CID 122579241) is N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-(4-methoxyphenyl)undecanamide.
What is the SMILES notation for N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-(4-methoxyphenyl)undecanamide?
The canonical SMILES for N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-(4-methoxyphenyl)undecanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC1OC(COCCCCCCN)C(O)C(O)C1O)NC(=O)CCCCCCCCCCc1ccc(OC)cc1.
What is the InChIKey of N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-(4-methoxyphenyl)undecanamide?
The InChIKey is CMVXDEAASOSWLJ-CJMMJAIMSA-N. The full InChI is InChI=1S/C48H88N2O10/c1-3-4-5-6-7-8-9-10-11-15-18-23-28-41(51)44(53)40(36-59-48-47(56)46(55)45(54)42(60-48)37-58-35-26-21-20-25-34-49)50-43(52)29-24-19-16-13-12-14-17-22-27-38-30-32-39(57-2)33-31-38/h30-33,40-42,44-48,51,53-56H,3-29,34-37,49H2,1-2H3,(H,50,52)/t40-,41+,42?,44-,45?,46?,47?,48?/m0/s1.
What are the key properties of N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-(4-methoxyphenyl)undecanamide?
N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-(4-methoxyphenyl)undecanamide has a molecular weight of 853.24 g/mol, XLogP of 7.41, 39 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-11-(4-methoxyphenyl)undecanamide is sourced from PubChem (CID 122579241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).