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

C50H97NO10 — CID 138213571

IUPACN-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytricosanamide
SMILESCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H97NO10/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(54)49(59)51-41(40-60-50-48(58)47(57)46(56)44(39-52)61-50)45(55)42(53)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h29,31,41-48,50,52-58H,3-28,30,32-40H2,1-2H3,(H,51,59)/b31-29+
InChIKeyMRFVGSNNRZRPEH-OWWNRXNESA-N
MW872.32 g/mol
LogP9.23
Rot. Bonds43

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

N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytricosanamide (PubChem CID 138213571) has the molecular formula C50H97NO10 and a molecular weight of 872.32 g/mol. Its IUPAC name is N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytricosanamide.

Molecular Properties

Compound NameN-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytricosanamide
PubChem CID138213571
Molecular FormulaC50H97NO10
Molecular Weight872.32 g/mol
Exact Mass871.71
IUPAC NameN-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytricosanamide
SMILESCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H97NO10/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(54)49(59)51-41(40-60-50-48(58)47(57)46(56)44(39-52)61-50)45(55)42(53)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h29,31,41-48,50,52-58H,3-28,30,32-40H2,1-2H3,(H,51,59)/b31-29+
InChIKeyMRFVGSNNRZRPEH-OWWNRXNESA-N
XLogP9.23
TPSA189.17 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds43
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.32
LogP ≤ 59.23
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]oxyoctadec-8-en-2-yl]-2-hydroxyhenicosanamide
CID 138152779
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]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]oxyhenicos-8-en-2-yl]-2-hydroxytricosanamide?
The IUPAC name of N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytricosanamide (CID 138213571) is N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytricosanamide.
What is the SMILES notation for N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytricosanamide?
The canonical SMILES for N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytricosanamide is CCCCCCCCCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytricosanamide?
The InChIKey is MRFVGSNNRZRPEH-OWWNRXNESA-N. The full InChI is InChI=1S/C50H97NO10/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(54)49(59)51-41(40-60-50-48(58)47(57)46(56)44(39-52)61-50)45(55)42(53)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h29,31,41-48,50,52-58H,3-28,30,32-40H2,1-2H3,(H,51,59)/b31-29+.
What are the key properties of N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytricosanamide?
N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxytricosanamide has a molecular weight of 872.32 g/mol, XLogP of 9.23, 43 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]oxyhenicos-8-en-2-yl]-2-hydroxytricosanamide is sourced from PubChem (CID 138213571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).