(4E,8E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)icosa-4,8-diene-1-sulfonic acid

C38H73NO6S — CID 164501479

IUPAC(4E,8E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)icosa-4,8-diene-1-sulfonic acid
SMILESCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CS(=O)(=O)O)NC(=O)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H73NO6S/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-36(40)35(34-46(43,44)45)39-38(42)37(41)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h22,24,30,32,35-37,40-41H,3-21,23,25-29,31,33-34H2,1-2H3,(H,39,42)(H,43,44,45)/b24-22+,32-30+
InChIKeyZIGNNZDDZOPKBE-CUCSTAJMSA-N
MW672.07 g/mol
LogP9.77
Rot. Bonds34

About (4E,8E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)icosa-4,8-diene-1-sulfonic acid

(4E,8E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)icosa-4,8-diene-1-sulfonic acid (PubChem CID 164501479) has the molecular formula C38H73NO6S and a molecular weight of 672.07 g/mol. Its IUPAC name is (4E,8E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)icosa-4,8-diene-1-sulfonic acid.

Molecular Properties

Compound Name(4E,8E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)icosa-4,8-diene-1-sulfonic acid
PubChem CID164501479
Molecular FormulaC38H73NO6S
Molecular Weight672.07 g/mol
Exact Mass671.52
IUPAC Name(4E,8E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)icosa-4,8-diene-1-sulfonic acid
SMILESCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CS(=O)(=O)O)NC(=O)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H73NO6S/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-36(40)35(34-46(43,44)45)39-38(42)37(41)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h22,24,30,32,35-37,40-41H,3-21,23,25-29,31,33-34H2,1-2H3,(H,39,42)(H,43,44,45)/b24-22+,32-30+
InChIKeyZIGNNZDDZOPKBE-CUCSTAJMSA-N
XLogP9.77
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.07
LogP ≤ 59.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-3-hydroxy-2-[[(Z)-2-hydroxytricos-11-enoyl]amino]pentadeca-4,8-diene-1-sulfonic acid
CID 164500468
(4E,8E)-3-hydroxy-2-[[(Z)-2-hydroxyhexacos-11-enoyl]amino]dodeca-4,8-diene-1-sulfonic acid
CID 164508156
(Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-2-hydroxyhexatriacont-21-enamide
CID 138129271
N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytetracontanamide
CID 138129931
(Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytricos-11-enamide
CID 138144588
N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]-2-hydroxytridecanamide
CID 138151950
N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-2-hydroxytetradecanamide
CID 138280878
N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-2-hydroxyhexadecanamide
CID 138268708
(Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-2-hydroxydocos-11-enamide
CID 138151787
N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytricosanamide
CID 138191293
N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-2-hydroxypentacosanamide
CID 138121721
(Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytetracos-11-enamide
CID 138240888

Frequently Asked Questions

What is the IUPAC name of (4E,8E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)icosa-4,8-diene-1-sulfonic acid?
The IUPAC name of (4E,8E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)icosa-4,8-diene-1-sulfonic acid (CID 164501479) is (4E,8E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)icosa-4,8-diene-1-sulfonic acid.
What is the SMILES notation for (4E,8E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)icosa-4,8-diene-1-sulfonic acid?
The canonical SMILES for (4E,8E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)icosa-4,8-diene-1-sulfonic acid is CCCCCCCCCCC/C=C/CC/C=C/C(O)C(CS(=O)(=O)O)NC(=O)C(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of (4E,8E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)icosa-4,8-diene-1-sulfonic acid?
The InChIKey is ZIGNNZDDZOPKBE-CUCSTAJMSA-N. The full InChI is InChI=1S/C38H73NO6S/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-36(40)35(34-46(43,44)45)39-38(42)37(41)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h22,24,30,32,35-37,40-41H,3-21,23,25-29,31,33-34H2,1-2H3,(H,39,42)(H,43,44,45)/b24-22+,32-30+.
What are the key properties of (4E,8E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)icosa-4,8-diene-1-sulfonic acid?
(4E,8E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)icosa-4,8-diene-1-sulfonic acid has a molecular weight of 672.07 g/mol, XLogP of 9.77, 34 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)icosa-4,8-diene-1-sulfonic acid is sourced from PubChem (CID 164501479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).