(4E,8E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tetracosa-4,8-diene-1-sulfonic acid

C42H77NO5S — CID 164501156

IUPAC(4E,8E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tetracosa-4,8-diene-1-sulfonic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(CS(=O)(=O)O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCC
InChIInChI=1S/C42H77NO5S/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-41(44)40(39-49(46,47)48)43-42(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,27,29,35,37,40-41,44H,3-11,13,15-17,19-22,24-26,28,30-34,36,38-39H2,1-2H3,(H,43,45)(H,46,47,48)/b14-12-,23-18-,29-27+,37-35+
InChIKeyZHQNBRZTJRCSTF-ZRGKXADESA-N
MW708.15 g/mol
LogP11.91
Rot. Bonds36

About (4E,8E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tetracosa-4,8-diene-1-sulfonic acid

(4E,8E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tetracosa-4,8-diene-1-sulfonic acid (PubChem CID 164501156) has the molecular formula C42H77NO5S and a molecular weight of 708.15 g/mol. Its IUPAC name is (4E,8E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tetracosa-4,8-diene-1-sulfonic acid.

Molecular Properties

Compound Name(4E,8E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tetracosa-4,8-diene-1-sulfonic acid
PubChem CID164501156
Molecular FormulaC42H77NO5S
Molecular Weight708.15 g/mol
Exact Mass707.55
IUPAC Name(4E,8E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tetracosa-4,8-diene-1-sulfonic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(CS(=O)(=O)O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCC
InChIInChI=1S/C42H77NO5S/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-41(44)40(39-49(46,47)48)43-42(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,27,29,35,37,40-41,44H,3-11,13,15-17,19-22,24-26,28,30-34,36,38-39H2,1-2H3,(H,43,45)(H,46,47,48)/b14-12-,23-18-,29-27+,37-35+
InChIKeyZHQNBRZTJRCSTF-ZRGKXADESA-N
XLogP11.91
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.15
LogP ≤ 511.91
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)-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
(E,2S,3S)-3-hydroxy-2-(tetradecanoylamino)octadec-4-ene-1-sulfonic acid
CID 134715063
(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadeca-4,8,12-triene-1-sulfonic acid
CID 164508514
(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)hexadeca-4,8,12-triene-1-sulfonic acid
CID 164505280
(11Z,14Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]hexacosa-11,14-dienamide
CID 138317375
(15Z,18Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]triaconta-15,18-dienamide
CID 138219823
(19Z,22Z)-N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]tetratriaconta-19,22-dienamide
CID 138306218
(21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]hexatriaconta-21,24-dienamide
CID 138148087
(21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]tetraconta-21,24-dienamide
CID 138192827
(21Z,24Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]dotetraconta-21,24-dienamide
CID 138261201

Frequently Asked Questions

What is the IUPAC name of (4E,8E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tetracosa-4,8-diene-1-sulfonic acid?
The IUPAC name of (4E,8E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tetracosa-4,8-diene-1-sulfonic acid (CID 164501156) is (4E,8E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tetracosa-4,8-diene-1-sulfonic acid.
What is the SMILES notation for (4E,8E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tetracosa-4,8-diene-1-sulfonic acid?
The canonical SMILES for (4E,8E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tetracosa-4,8-diene-1-sulfonic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(CS(=O)(=O)O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCC.
What is the InChIKey of (4E,8E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tetracosa-4,8-diene-1-sulfonic acid?
The InChIKey is ZHQNBRZTJRCSTF-ZRGKXADESA-N. The full InChI is InChI=1S/C42H77NO5S/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-41(44)40(39-49(46,47)48)43-42(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,27,29,35,37,40-41,44H,3-11,13,15-17,19-22,24-26,28,30-34,36,38-39H2,1-2H3,(H,43,45)(H,46,47,48)/b14-12-,23-18-,29-27+,37-35+.
What are the key properties of (4E,8E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tetracosa-4,8-diene-1-sulfonic acid?
(4E,8E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tetracosa-4,8-diene-1-sulfonic acid has a molecular weight of 708.15 g/mol, XLogP of 11.91, 36 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tetracosa-4,8-diene-1-sulfonic acid is sourced from PubChem (CID 164501156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).