(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)hexadeca-4,8,12-triene-1-sulfonic acid

C41H77NO5S — CID 164505280

IUPAC(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)hexadeca-4,8,12-triene-1-sulfonic acid
SMILESCCC/C=C/CC/C=C/CC/C=C/C(O)C(CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H77NO5S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(44)42-39(38-48(45,46)47)40(43)36-34-32-30-28-26-14-12-10-8-6-4-2/h8,10,26,28,34,36,39-40,43H,3-7,9,11-25,27,29-33,35,37-38H2,1-2H3,(H,42,44)(H,45,46,47)/b10-8+,28-26+,36-34+
InChIKeyZPQUMADIYSNOHI-GREYAYOKSA-N
MW696.14 g/mol
LogP11.74
Rot. Bonds36

About (4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)hexadeca-4,8,12-triene-1-sulfonic acid

(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)hexadeca-4,8,12-triene-1-sulfonic acid (PubChem CID 164505280) has the molecular formula C41H77NO5S and a molecular weight of 696.14 g/mol. Its IUPAC name is (4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)hexadeca-4,8,12-triene-1-sulfonic acid.

Molecular Properties

Compound Name(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)hexadeca-4,8,12-triene-1-sulfonic acid
PubChem CID164505280
Molecular FormulaC41H77NO5S
Molecular Weight696.14 g/mol
Exact Mass695.55
IUPAC Name(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)hexadeca-4,8,12-triene-1-sulfonic acid
SMILESCCC/C=C/CC/C=C/CC/C=C/C(O)C(CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H77NO5S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(44)42-39(38-48(45,46)47)40(43)36-34-32-30-28-26-14-12-10-8-6-4-2/h8,10,26,28,34,36,39-40,43H,3-7,9,11-25,27,29-33,35,37-38H2,1-2H3,(H,42,44)(H,45,46,47)/b10-8+,28-26+,36-34+
InChIKeyZPQUMADIYSNOHI-GREYAYOKSA-N
XLogP11.74
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.14
LogP ≤ 511.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadeca-4,8,12-triene-1-sulfonic acid
CID 164508514
(E,2S,3S)-3-hydroxy-2-(tetradecanoylamino)octadec-4-ene-1-sulfonic acid
CID 134715063
(4E,8E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tetracosa-4,8-diene-1-sulfonic acid
CID 164501156
(4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]heptadeca-4,8-diene-1-sulfonic acid
CID 164508951
(4E,8E,12E)-3-hydroxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]heptadeca-4,8,12-triene-1-sulfonic acid
CID 164501719
(E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentadec-4-ene-1-sulfonic acid
CID 164502764
N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]docosanamide
CID 138134951
(4E,8E)-3-hydroxy-2-[[(Z)-2-hydroxyhexacos-11-enoyl]amino]dodeca-4,8-diene-1-sulfonic acid
CID 164508156
(E)-N-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]icos-11-enamide
CID 134764203
N-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]dodecanamide
CID 134720796
(Z)-N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]tetratriacont-19-enamide
CID 138295788
N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]octatriacontanamide
CID 138253761

Frequently Asked Questions

What is the IUPAC name of (4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)hexadeca-4,8,12-triene-1-sulfonic acid?
The IUPAC name of (4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)hexadeca-4,8,12-triene-1-sulfonic acid (CID 164505280) is (4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)hexadeca-4,8,12-triene-1-sulfonic acid.
What is the SMILES notation for (4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)hexadeca-4,8,12-triene-1-sulfonic acid?
The canonical SMILES for (4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)hexadeca-4,8,12-triene-1-sulfonic acid is CCC/C=C/CC/C=C/CC/C=C/C(O)C(CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)hexadeca-4,8,12-triene-1-sulfonic acid?
The InChIKey is ZPQUMADIYSNOHI-GREYAYOKSA-N. The full InChI is InChI=1S/C41H77NO5S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(44)42-39(38-48(45,46)47)40(43)36-34-32-30-28-26-14-12-10-8-6-4-2/h8,10,26,28,34,36,39-40,43H,3-7,9,11-25,27,29-33,35,37-38H2,1-2H3,(H,42,44)(H,45,46,47)/b10-8+,28-26+,36-34+.
What are the key properties of (4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)hexadeca-4,8,12-triene-1-sulfonic acid?
(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)hexadeca-4,8,12-triene-1-sulfonic acid has a molecular weight of 696.14 g/mol, XLogP of 11.74, 36 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)hexadeca-4,8,12-triene-1-sulfonic acid is sourced from PubChem (CID 164505280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).