2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexadecanamide

C44H85NO9 — CID 139583739

IUPAC2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C44H85NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(47)36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)45-43(52)38(48)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h30,32,36-42,44,46-51H,3-29,31,33-35H2,1-2H3,(H,45,52)/b32-30+
InChIKeyRHRWRRHWGAOQBC-NHQGMKOOSA-N
MW772.16 g/mol
LogP7.92
Rot. Bonds37

About 2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexadecanamide

2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexadecanamide (PubChem CID 139583739) has the molecular formula C44H85NO9 and a molecular weight of 772.16 g/mol. Its IUPAC name is 2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexadecanamide.

Molecular Properties

Compound Name2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexadecanamide
PubChem CID139583739
Molecular FormulaC44H85NO9
Molecular Weight772.16 g/mol
Exact Mass771.62
IUPAC Name2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C44H85NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(47)36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)45-43(52)38(48)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h30,32,36-42,44,46-51H,3-29,31,33-35H2,1-2H3,(H,45,52)/b32-30+
InChIKeyRHRWRRHWGAOQBC-NHQGMKOOSA-N
XLogP7.92
TPSA168.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.16
LogP ≤ 57.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexadecanamide?
The IUPAC name of 2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexadecanamide (CID 139583739) is 2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexadecanamide.
What is the SMILES notation for 2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexadecanamide?
The canonical SMILES for 2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexadecanamide is CCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC.
What is the InChIKey of 2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexadecanamide?
The InChIKey is RHRWRRHWGAOQBC-NHQGMKOOSA-N. The full InChI is InChI=1S/C44H85NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(47)36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)45-43(52)38(48)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h30,32,36-42,44,46-51H,3-29,31,33-35H2,1-2H3,(H,45,52)/b32-30+.
What are the key properties of 2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexadecanamide?
2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexadecanamide has a molecular weight of 772.16 g/mol, XLogP of 7.92, 37 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexadecanamide is sourced from PubChem (CID 139583739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).