[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-hexacos-17-enoate

C76H145NO10 — CID 164508232

IUPAC[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-hexacos-17-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCCCCC(=O)OC1C(OCC(NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCC)OC(CO)C(O)C1O
InChIInChI=1S/C76H145NO10/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-37-39-41-43-45-48-51-54-57-60-63-69(80)75(84)77-67(68(79)62-59-56-53-50-47-21-18-15-12-9-6-3)66-85-76-74(73(83)72(82)70(65-78)86-76)87-71(81)64-61-58-55-52-49-46-44-42-40-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h25,27,59,62,67-70,72-74,76,78-80,82-83H,4-24,26,28-58,60-61,63-66H2,1-3H3,(H,77,84)/b27-25+,62-59+
InChIKeyZVMRQMVCTAMPKZ-NBWWKICGSA-N
MW1232.99 g/mol
LogP19.97
Rot. Bonds67

About [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-hexacos-17-enoate

[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-hexacos-17-enoate (PubChem CID 164508232) has the molecular formula C76H145NO10 and a molecular weight of 1232.99 g/mol. Its IUPAC name is [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-hexacos-17-enoate.

Molecular Properties

Compound Name[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-hexacos-17-enoate
PubChem CID164508232
Molecular FormulaC76H145NO10
Molecular Weight1232.99 g/mol
Exact Mass1232.09
IUPAC Name[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-hexacos-17-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCCCCC(=O)OC1C(OCC(NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCC)OC(CO)C(O)C1O
InChIInChI=1S/C76H145NO10/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-37-39-41-43-45-48-51-54-57-60-63-69(80)75(84)77-67(68(79)62-59-56-53-50-47-21-18-15-12-9-6-3)66-85-76-74(73(83)72(82)70(65-78)86-76)87-71(81)64-61-58-55-52-49-46-44-42-40-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h25,27,59,62,67-70,72-74,76,78-80,82-83H,4-24,26,28-58,60-61,63-66H2,1-3H3,(H,77,84)/b27-25+,62-59+
InChIKeyZVMRQMVCTAMPKZ-NBWWKICGSA-N
XLogP19.97
TPSA175.01 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds67
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.99
LogP ≤ 519.97
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'}

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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-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)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
2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docos-13-enamide
CID 72764801
(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

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-hexacos-17-enoate?
The IUPAC name of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-hexacos-17-enoate (CID 164508232) is [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-hexacos-17-enoate.
What is the SMILES notation for [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-hexacos-17-enoate?
The canonical SMILES for [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-hexacos-17-enoate is CCCCCCCC/C=C/CCCCCCCCCCCCCCCC(=O)OC1C(OCC(NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCC)OC(CO)C(O)C1O.
What is the InChIKey of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-hexacos-17-enoate?
The InChIKey is ZVMRQMVCTAMPKZ-NBWWKICGSA-N. The full InChI is InChI=1S/C76H145NO10/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-37-39-41-43-45-48-51-54-57-60-63-69(80)75(84)77-67(68(79)62-59-56-53-50-47-21-18-15-12-9-6-3)66-85-76-74(73(83)72(82)70(65-78)86-76)87-71(81)64-61-58-55-52-49-46-44-42-40-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h25,27,59,62,67-70,72-74,76,78-80,82-83H,4-24,26,28-58,60-61,63-66H2,1-3H3,(H,77,84)/b27-25+,62-59+.
What are the key properties of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-hexacos-17-enoate?
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-hexacos-17-enoate has a molecular weight of 1232.99 g/mol, XLogP of 19.97, 67 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)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-hexacos-17-enoate is sourced from PubChem (CID 164508232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).