[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] hexacosanoate

C78H151NO10 — CID 164505717

IUPAC[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] hexacosanoate
SMILESCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C78H151NO10/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-38-40-42-44-47-50-53-56-59-62-65-71(82)77(86)79-69(70(81)64-61-58-55-52-49-46-24-21-18-15-12-9-6-3)68-87-78-76(75(85)74(84)72(67-80)88-78)89-73(83)66-63-60-57-54-51-48-45-43-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h61,64,69-72,74-76,78,80-82,84-85H,4-60,62-63,65-68H2,1-3H3,(H,79,86)/b64-61+
InChIKeyZQOGHZUDEDDNKG-ZRICQVSXSA-N
MW1263.06 g/mol
LogP20.97
Rot. Bonds70

About [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] hexacosanoate

[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] hexacosanoate (PubChem CID 164505717) has the molecular formula C78H151NO10 and a molecular weight of 1263.06 g/mol. Its IUPAC name is [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] hexacosanoate.

Molecular Properties

Compound Name[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] hexacosanoate
PubChem CID164505717
Molecular FormulaC78H151NO10
Molecular Weight1263.06 g/mol
Exact Mass1262.13
IUPAC Name[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] hexacosanoate
SMILESCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C78H151NO10/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-38-40-42-44-47-50-53-56-59-62-65-71(82)77(86)79-69(70(81)64-61-58-55-52-49-46-24-21-18-15-12-9-6-3)68-87-78-76(75(85)74(84)72(67-80)88-78)89-73(83)66-63-60-57-54-51-48-45-43-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h61,64,69-72,74-76,78,80-82,84-85H,4-60,62-63,65-68H2,1-3H3,(H,79,86)/b64-61+
InChIKeyZQOGHZUDEDDNKG-ZRICQVSXSA-N
XLogP20.97
TPSA175.01 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds70
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.06
LogP ≤ 520.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] hexacosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(E)-2-hydroxydocos-13-enoyl]amino]hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-tetracos-15-enoate
CID 164510458
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate
CID 164504090
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate
CID 164504980
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-hexacos-17-enoate
CID 164508232
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetradecanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 164505797
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(E)-2-hydroxyicos-11-enoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate
CID 164501707
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11Z,14Z)-2-hydroxyicosa-11,14-dienoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate
CID 164500476
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11E,14E)-2-hydroxyheptadeca-11,14-dienoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (4E,7Z)-hexadeca-4,7-dienoate
CID 164501602
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(9Z,11E,13E,15E)-2-hydroxyoctadeca-9,11,13,15-tetraenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (11Z,14Z)-icosa-11,14-dienoate
CID 164500162
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(5E,7Z,9Z,11E,13E)-2-hydroxyhexadeca-5,7,9,11,13-pentaenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (18Z,21Z,24Z)-triaconta-18,21,24-trienoate
CID 164503863
2-hydroxy-N-[(E,2S,3R)-3-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide
CID 86290163
2-hydroxy-N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide
CID 10056286

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] hexacosanoate?
The IUPAC name of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] hexacosanoate (CID 164505717) is [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] hexacosanoate.
What is the SMILES notation for [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] hexacosanoate?
The canonical SMILES for [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] hexacosanoate is CCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] hexacosanoate?
The InChIKey is ZQOGHZUDEDDNKG-ZRICQVSXSA-N. The full InChI is InChI=1S/C78H151NO10/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-38-40-42-44-47-50-53-56-59-62-65-71(82)77(86)79-69(70(81)64-61-58-55-52-49-46-24-21-18-15-12-9-6-3)68-87-78-76(75(85)74(84)72(67-80)88-78)89-73(83)66-63-60-57-54-51-48-45-43-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h61,64,69-72,74-76,78,80-82,84-85H,4-60,62-63,65-68H2,1-3H3,(H,79,86)/b64-61+.
What are the key properties of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] hexacosanoate?
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] hexacosanoate has a molecular weight of 1263.06 g/mol, XLogP of 20.97, 70 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] hexacosanoate is sourced from PubChem (CID 164505717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).