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

C53H105NO10 — CID 138239040

IUPACN-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyhentriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCC
InChIInChI=1S/C53H105NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-46(57)52(62)54-44(43-63-53-51(61)50(60)49(59)47(42-55)64-53)48(58)45(56)40-38-36-34-32-14-12-10-8-6-4-2/h44-51,53,55-61H,3-43H2,1-2H3,(H,54,62)
InChIKeyPSKOMHVYWWUPLM-UHFFFAOYSA-N
MW916.42 g/mol
LogP10.62
Rot. Bonds47

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

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyhentriacontanamide (PubChem CID 138239040) has the molecular formula C53H105NO10 and a molecular weight of 916.42 g/mol. Its IUPAC name is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyhentriacontanamide.

Molecular Properties

Compound NameN-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyhentriacontanamide
PubChem CID138239040
Molecular FormulaC53H105NO10
Molecular Weight916.42 g/mol
Exact Mass915.77
IUPAC NameN-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyhentriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCC
InChIInChI=1S/C53H105NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-46(57)52(62)54-44(43-63-53-51(61)50(60)49(59)47(42-55)64-53)48(58)45(56)40-38-36-34-32-14-12-10-8-6-4-2/h44-51,53,55-61H,3-43H2,1-2H3,(H,54,62)
InChIKeyPSKOMHVYWWUPLM-UHFFFAOYSA-N
XLogP10.62
TPSA189.17 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds47
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.42
LogP ≤ 510.62
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-hydroxyoctatriacontanamide
CID 138230054
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyheptadecanamide
CID 138274730
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriacontan-2-yl]-2-hydroxyhenicosanamide
CID 164505169

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyhentriacontanamide?
The IUPAC name of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyhentriacontanamide (CID 138239040) is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyhentriacontanamide.
What is the SMILES notation for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyhentriacontanamide?
The canonical SMILES for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyhentriacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCC.
What is the InChIKey of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyhentriacontanamide?
The InChIKey is PSKOMHVYWWUPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H105NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-46(57)52(62)54-44(43-63-53-51(61)50(60)49(59)47(42-55)64-53)48(58)45(56)40-38-36-34-32-14-12-10-8-6-4-2/h44-51,53,55-61H,3-43H2,1-2H3,(H,54,62).
What are the key properties of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyhentriacontanamide?
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyhentriacontanamide has a molecular weight of 916.42 g/mol, XLogP of 10.62, 47 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]oxyhexadecan-2-yl]-2-hydroxyhentriacontanamide is sourced from PubChem (CID 138239040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).