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

C71H135NO10 — CID 164504090

IUPAC[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC1C(OCC(NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCCC)OC(CO)C(O)C1O
InChIInChI=1S/C71H135NO10/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-35-36-38-40-43-46-49-52-55-58-64(75)70(79)72-62(63(74)57-54-51-48-45-42-24-21-18-15-12-9-6-3)61-80-71-69(68(78)67(77)65(60-73)81-71)82-66(76)59-56-53-50-47-44-41-39-37-34-30-28-26-23-20-17-14-11-8-5-2/h26,28,54,57,62-65,67-69,71,73-75,77-78H,4-25,27,29-53,55-56,58-61H2,1-3H3,(H,72,79)/b28-26+,57-54+
InChIKeyZNJHRBGAENQEBG-PFWCCCNZSA-N
MW1162.86 g/mol
LogP18.02
Rot. Bonds62

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

[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate (PubChem CID 164504090) has the molecular formula C71H135NO10 and a molecular weight of 1162.86 g/mol. Its IUPAC name is [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate.

Molecular Properties

Compound Name[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate
PubChem CID164504090
Molecular FormulaC71H135NO10
Molecular Weight1162.86 g/mol
Exact Mass1162.01
IUPAC Name[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC1C(OCC(NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCCC)OC(CO)C(O)C1O
InChIInChI=1S/C71H135NO10/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-35-36-38-40-43-46-49-52-55-58-64(75)70(79)72-62(63(74)57-54-51-48-45-42-24-21-18-15-12-9-6-3)61-80-71-69(68(78)67(77)65(60-73)81-71)82-66(76)59-56-53-50-47-44-41-39-37-34-30-28-26-23-20-17-14-11-8-5-2/h26,28,54,57,62-65,67-69,71,73-75,77-78H,4-25,27,29-53,55-56,58-61H2,1-3H3,(H,72,79)/b28-26+,57-54+
InChIKeyZNJHRBGAENQEBG-PFWCCCNZSA-N
XLogP18.02
TPSA175.01 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds62
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.86
LogP ≤ 518.02
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-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-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-[[(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
(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-hydroxyhexacosanoylamino)heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate?
The IUPAC name of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate (CID 164504090) is [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)heptadec-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-hydroxyhexacosanoylamino)heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate?
The canonical SMILES for [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC1C(OCC(NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCCC)OC(CO)C(O)C1O.
What is the InChIKey of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate?
The InChIKey is ZNJHRBGAENQEBG-PFWCCCNZSA-N. The full InChI is InChI=1S/C71H135NO10/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-35-36-38-40-43-46-49-52-55-58-64(75)70(79)72-62(63(74)57-54-51-48-45-42-24-21-18-15-12-9-6-3)61-80-71-69(68(78)67(77)65(60-73)81-71)82-66(76)59-56-53-50-47-44-41-39-37-34-30-28-26-23-20-17-14-11-8-5-2/h26,28,54,57,62-65,67-69,71,73-75,77-78H,4-25,27,29-53,55-56,58-61H2,1-3H3,(H,72,79)/b28-26+,57-54+.
What are the key properties of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate?
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate has a molecular weight of 1162.86 g/mol, XLogP of 18.02, 62 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-hydroxyhexacosanoylamino)heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate is sourced from PubChem (CID 164504090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).