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

C60H119NO10 — CID 138230054

IUPACN-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyoctatriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCC
InChIInChI=1S/C60H119NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-53(64)59(69)61-51(50-70-60-58(68)57(67)56(66)54(49-62)71-60)55(65)52(63)47-45-43-41-39-14-12-10-8-6-4-2/h51-58,60,62-68H,3-50H2,1-2H3,(H,61,69)
InChIKeyOQUAIGKDFDRZNF-UHFFFAOYSA-N
MW1014.61 g/mol
LogP13.35
Rot. Bonds54

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

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyoctatriacontanamide (PubChem CID 138230054) has the molecular formula C60H119NO10 and a molecular weight of 1014.61 g/mol. Its IUPAC name is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyoctatriacontanamide.

Molecular Properties

Compound NameN-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyoctatriacontanamide
PubChem CID138230054
Molecular FormulaC60H119NO10
Molecular Weight1014.61 g/mol
Exact Mass1013.88
IUPAC NameN-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyoctatriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCC
InChIInChI=1S/C60H119NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-53(64)59(69)61-51(50-70-60-58(68)57(67)56(66)54(49-62)71-60)55(65)52(63)47-45-43-41-39-14-12-10-8-6-4-2/h51-58,60,62-68H,3-50H2,1-2H3,(H,61,69)
InChIKeyOQUAIGKDFDRZNF-UHFFFAOYSA-N
XLogP13.35
TPSA189.17 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds54
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.61
LogP ≤ 513.35
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-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-hydroxyoctatriacontanamide?
The IUPAC name of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyoctatriacontanamide (CID 138230054) is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyoctatriacontanamide.
What is the SMILES notation for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyoctatriacontanamide?
The canonical SMILES for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyoctatriacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(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-hydroxyoctatriacontanamide?
The InChIKey is OQUAIGKDFDRZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H119NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-53(64)59(69)61-51(50-70-60-58(68)57(67)56(66)54(49-62)71-60)55(65)52(63)47-45-43-41-39-14-12-10-8-6-4-2/h51-58,60,62-68H,3-50H2,1-2H3,(H,61,69).
What are the key properties of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyoctatriacontanamide?
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyoctatriacontanamide has a molecular weight of 1014.61 g/mol, XLogP of 13.35, 54 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-hydroxyoctatriacontanamide is sourced from PubChem (CID 138230054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).