[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate

C68H129NO10 — CID 164504980

IUPAC[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC1C(OCC(NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCC)OC(CO)C(O)C1O
InChIInChI=1S/C68H129NO10/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-37-40-43-46-49-52-55-61(72)67(76)69-59(60(71)54-51-48-45-42-39-21-18-15-12-9-6-3)58-77-68-66(65(75)64(74)62(57-70)78-68)79-63(73)56-53-50-47-44-41-38-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h25,27,51,54,59-62,64-66,68,70-72,74-75H,4-24,26,28-50,52-53,55-58H2,1-3H3,(H,69,76)/b27-25+,54-51+
InChIKeyZPCDJRXZRXDVKW-OLULOHRLSA-N
MW1120.78 g/mol
LogP16.85
Rot. Bonds59

About [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate

[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate (PubChem CID 164504980) has the molecular formula C68H129NO10 and a molecular weight of 1120.78 g/mol. Its IUPAC name is [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate.

Molecular Properties

Compound Name[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate
PubChem CID164504980
Molecular FormulaC68H129NO10
Molecular Weight1120.78 g/mol
Exact Mass1119.96
IUPAC Name[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC1C(OCC(NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCC)OC(CO)C(O)C1O
InChIInChI=1S/C68H129NO10/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-37-40-43-46-49-52-55-61(72)67(76)69-59(60(71)54-51-48-45-42-39-21-18-15-12-9-6-3)58-77-68-66(65(75)64(74)62(57-70)78-68)79-63(73)56-53-50-47-44-41-38-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h25,27,51,54,59-62,64-66,68,70-72,74-75H,4-24,26,28-50,52-53,55-58H2,1-3H3,(H,69,76)/b27-25+,54-51+
InChIKeyZPCDJRXZRXDVKW-OLULOHRLSA-N
XLogP16.85
TPSA175.01 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds59
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.78
LogP ≤ 516.85
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'}

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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-hydroxyoctacosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-hexacos-17-enoate
CID 164508232
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] hexacosanoate
CID 164505717
[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-[[(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-[[(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-[[(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
(2R)-2-hydroxy-N-[(2S,3R,4E,13Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,13-dien-2-yl]pentadecanamide
CID 15693322
(2R)-2-hydroxy-N-[(2S,3R,4E,13Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,13-dien-2-yl]tetradecanamide
CID 11843313

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate?
The IUPAC name of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate (CID 164504980) is [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate.
What is the SMILES notation for [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate?
The canonical SMILES for [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC1C(OCC(NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCC)OC(CO)C(O)C1O.
What is the InChIKey of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate?
The InChIKey is ZPCDJRXZRXDVKW-OLULOHRLSA-N. The full InChI is InChI=1S/C68H129NO10/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-37-40-43-46-49-52-55-61(72)67(76)69-59(60(71)54-51-48-45-42-39-21-18-15-12-9-6-3)58-77-68-66(65(75)64(74)62(57-70)78-68)79-63(73)56-53-50-47-44-41-38-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h25,27,51,54,59-62,64-66,68,70-72,74-75H,4-24,26,28-50,52-53,55-58H2,1-3H3,(H,69,76)/b27-25+,54-51+.
What are the key properties of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate?
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate has a molecular weight of 1120.78 g/mol, XLogP of 16.85, 59 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-hydroxytetracosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate is sourced from PubChem (CID 164504980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).