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

C55H109NO10 — CID 138120679

IUPACN-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxynonacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C55H109NO10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-48(59)54(64)56-46(45-65-55-53(63)52(62)51(61)49(44-57)66-55)50(60)47(58)42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h46-53,55,57-63H,3-45H2,1-2H3,(H,56,64)
InChIKeyAPGMKHLEIZPMIZ-UHFFFAOYSA-N
MW944.47 g/mol
LogP11.40
Rot. Bonds49

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

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxynonacosanamide (PubChem CID 138120679) has the molecular formula C55H109NO10 and a molecular weight of 944.47 g/mol. Its IUPAC name is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxynonacosanamide.

Molecular Properties

Compound NameN-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxynonacosanamide
PubChem CID138120679
Molecular FormulaC55H109NO10
Molecular Weight944.47 g/mol
Exact Mass943.81
IUPAC NameN-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxynonacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C55H109NO10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-48(59)54(64)56-46(45-65-55-53(63)52(62)51(61)49(44-57)66-55)50(60)47(58)42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h46-53,55,57-63H,3-45H2,1-2H3,(H,56,64)
InChIKeyAPGMKHLEIZPMIZ-UHFFFAOYSA-N
XLogP11.40
TPSA189.17 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds49
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.47
LogP ≤ 511.40
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]oxyicosan-2-yl]-2-hydroxynonacosanamide?
The IUPAC name of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxynonacosanamide (CID 138120679) is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxynonacosanamide.
What is the SMILES notation for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxynonacosanamide?
The canonical SMILES for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxynonacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxynonacosanamide?
The InChIKey is APGMKHLEIZPMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H109NO10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-48(59)54(64)56-46(45-65-55-53(63)52(62)51(61)49(44-57)66-55)50(60)47(58)42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h46-53,55,57-63H,3-45H2,1-2H3,(H,56,64).
What are the key properties of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxynonacosanamide?
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxynonacosanamide has a molecular weight of 944.47 g/mol, XLogP of 11.40, 49 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]oxyicosan-2-yl]-2-hydroxynonacosanamide is sourced from PubChem (CID 138120679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).