N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]-2-hydroxyhenicosanamide

C45H87NO10 — CID 138152779

IUPACN-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]-2-hydroxyhenicosanamide
SMILESCCCCCCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H87NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(49)44(54)46-36(35-55-45-43(53)42(52)41(51)39(34-47)56-45)40(50)37(48)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h24,26,36-43,45,47-53H,3-23,25,27-35H2,1-2H3,(H,46,54)/b26-24+
InChIKeyFKINJHNPBDSHOI-SHHOIMCASA-N
MW802.19 g/mol
LogP7.28
Rot. Bonds38

About N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]-2-hydroxyhenicosanamide

N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]-2-hydroxyhenicosanamide (PubChem CID 138152779) has the molecular formula C45H87NO10 and a molecular weight of 802.19 g/mol. Its IUPAC name is N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]-2-hydroxyhenicosanamide.

Molecular Properties

Compound NameN-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]-2-hydroxyhenicosanamide
PubChem CID138152779
Molecular FormulaC45H87NO10
Molecular Weight802.19 g/mol
Exact Mass801.63
IUPAC NameN-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]-2-hydroxyhenicosanamide
SMILESCCCCCCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H87NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(49)44(54)46-36(35-55-45-43(53)42(52)41(51)39(34-47)56-45)40(50)37(48)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h24,26,36-43,45,47-53H,3-23,25,27-35H2,1-2H3,(H,46,54)/b26-24+
InChIKeyFKINJHNPBDSHOI-SHHOIMCASA-N
XLogP7.28
TPSA189.17 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.19
LogP ≤ 57.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]-2-hydroxyoctadecanamide
CID 138207789
(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]-2-hydroxypentacos-11-enamide
CID 138270929
N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-8-en-2-yl]-2-hydroxyheptadecanamide
CID 138272790
(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxynonacos-14-enamide
CID 138134645
N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]-2-hydroxyicosanamide
CID 138139524
N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytricosanamide
CID 138213571
N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-8-en-2-yl]-2-hydroxytetracosanamide
CID 138155165
(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytetracos-11-enamide
CID 138246257
N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-8-en-2-yl]-2-hydroxydocosanamide
CID 138266529
N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-8-en-2-yl]-2-hydroxyheptacosanamide
CID 138312166
(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacos-8-en-2-yl]-2-hydroxynonadec-9-enamide
CID 138204268
(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-8-en-2-yl]-2-hydroxytricos-11-enamide
CID 138147344

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]-2-hydroxyhenicosanamide?
The IUPAC name of N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]-2-hydroxyhenicosanamide (CID 138152779) is N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]-2-hydroxyhenicosanamide.
What is the SMILES notation for N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]-2-hydroxyhenicosanamide?
The canonical SMILES for N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]-2-hydroxyhenicosanamide is CCCCCCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]-2-hydroxyhenicosanamide?
The InChIKey is FKINJHNPBDSHOI-SHHOIMCASA-N. The full InChI is InChI=1S/C45H87NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(49)44(54)46-36(35-55-45-43(53)42(52)41(51)39(34-47)56-45)40(50)37(48)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h24,26,36-43,45,47-53H,3-23,25,27-35H2,1-2H3,(H,46,54)/b26-24+.
What are the key properties of N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]-2-hydroxyhenicosanamide?
N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]-2-hydroxyhenicosanamide has a molecular weight of 802.19 g/mol, XLogP of 7.28, 38 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]-2-hydroxyhenicosanamide is sourced from PubChem (CID 138152779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).