N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxytetracosanamide

C54H107NO10 — CID 138253222

IUPACN-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxytetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H107NO10/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-47(58)53(63)55-45(44-64-54-52(62)51(61)50(60)48(43-56)65-54)49(59)46(57)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h45-52,54,56-62H,3-44H2,1-2H3,(H,55,63)
InChIKeyRKQNSGAREMYYTL-UHFFFAOYSA-N
MW930.45 g/mol
LogP11.01
Rot. Bonds48

About N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxytetracosanamide

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxytetracosanamide (PubChem CID 138253222) has the molecular formula C54H107NO10 and a molecular weight of 930.45 g/mol. Its IUPAC name is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxytetracosanamide.

Molecular Properties

Compound NameN-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxytetracosanamide
PubChem CID138253222
Molecular FormulaC54H107NO10
Molecular Weight930.45 g/mol
Exact Mass929.79
IUPAC NameN-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxytetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H107NO10/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-47(58)53(63)55-45(44-64-54-52(62)51(61)50(60)48(43-56)65-54)49(59)46(57)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h45-52,54,56-62H,3-44H2,1-2H3,(H,55,63)
InChIKeyRKQNSGAREMYYTL-UHFFFAOYSA-N
XLogP11.01
TPSA189.17 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds48
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.45
LogP ≤ 511.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxypentatriacontanamide
CID 138179094
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxyhexacosanamide
CID 138244047
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-2-yl]-2-hydroxynonacosanamide
CID 138150159
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]-2-hydroxyhentriacontanamide
CID 138279339
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetracosanamide
CID 73351416
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-2-yl]-2-hydroxytetradecanamide
CID 138240248
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]-2-hydroxytetracosanamide
CID 67802792
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxydocosanamide
CID 163111885
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxynonadecanamide
CID 138120455
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyhentriacontanamide
CID 138239040
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyoctatriacontanamide
CID 138230054
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyheptadecanamide
CID 138274730

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxytetracosanamide?
The IUPAC name of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxytetracosanamide (CID 138253222) is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxytetracosanamide.
What is the SMILES notation for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxytetracosanamide?
The canonical SMILES for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxytetracosanamide is CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxytetracosanamide?
The InChIKey is RKQNSGAREMYYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H107NO10/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-47(58)53(63)55-45(44-64-54-52(62)51(61)50(60)48(43-56)65-54)49(59)46(57)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h45-52,54,56-62H,3-44H2,1-2H3,(H,55,63).
What are the key properties of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxytetracosanamide?
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxytetracosanamide has a molecular weight of 930.45 g/mol, XLogP of 11.01, 48 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxytetracosanamide is sourced from PubChem (CID 138253222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).