(E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentadec-4-ene-1-sulfonic acid

C33H59NO5S — CID 164502764

IUPAC(E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentadec-4-ene-1-sulfonic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(CS(=O)(=O)O)C(O)/C=C/CCCCCCCCCC
InChIInChI=1S/C33H59NO5S/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-33(36)34-31(30-40(37,38)39)32(35)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,26,28,31-32,35H,3-4,6,8-10,12,14-15,18-25,27,29-30H2,1-2H3,(H,34,36)(H,37,38,39)/b7-5-,13-11-,17-16-,28-26+
InChIKeyZKUBBAVWQBSYCF-FBPWEWOASA-N
MW581.90 g/mol
LogP8.40
Rot. Bonds27

About (E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentadec-4-ene-1-sulfonic acid

(E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentadec-4-ene-1-sulfonic acid (PubChem CID 164502764) has the molecular formula C33H59NO5S and a molecular weight of 581.90 g/mol. Its IUPAC name is (E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentadec-4-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentadec-4-ene-1-sulfonic acid
PubChem CID164502764
Molecular FormulaC33H59NO5S
Molecular Weight581.90 g/mol
Exact Mass581.41
IUPAC Name(E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentadec-4-ene-1-sulfonic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(CS(=O)(=O)O)C(O)/C=C/CCCCCCCCCC
InChIInChI=1S/C33H59NO5S/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-33(36)34-31(30-40(37,38)39)32(35)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,26,28,31-32,35H,3-4,6,8-10,12,14-15,18-25,27,29-30H2,1-2H3,(H,34,36)(H,37,38,39)/b7-5-,13-11-,17-16-,28-26+
InChIKeyZKUBBAVWQBSYCF-FBPWEWOASA-N
XLogP8.40
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.90
LogP ≤ 58.40
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
(4E,8E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tetracosa-4,8-diene-1-sulfonic acid
CID 164501156
(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
(7Z,10Z,13Z,16Z,19Z)-N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]docosa-7,10,13,16,19-pentaenamide
CID 164503239
(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetratriaconta-10,13,16,19,22,25,28,31-octaenamide
CID 164502093
(14Z,17Z,20Z,23Z,26Z,29Z)-N-[(E)-1,3-dihydroxyoctatriacont-4-en-2-yl]dotriaconta-14,17,20,23,26,29-hexaenamide
CID 164509822
(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(E)-1,3-dihydroxytetratriacont-4-en-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide
CID 164509242
(18Z,21Z,24Z,27Z,30Z,33Z)-N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]hexatriaconta-18,21,24,27,30,33-hexaenamide
CID 164506357
(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-N-[(E)-1,3-dihydroxyhexatriacont-4-en-2-yl]tetratriaconta-10,13,16,19,22,25,28,31-octaenamide
CID 164501551
(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)hexadeca-4,8,12-triene-1-sulfonic acid
CID 164505280

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentadec-4-ene-1-sulfonic acid?
The IUPAC name of (E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentadec-4-ene-1-sulfonic acid (CID 164502764) is (E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentadec-4-ene-1-sulfonic acid.
What is the SMILES notation for (E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentadec-4-ene-1-sulfonic acid?
The canonical SMILES for (E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentadec-4-ene-1-sulfonic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(CS(=O)(=O)O)C(O)/C=C/CCCCCCCCCC.
What is the InChIKey of (E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentadec-4-ene-1-sulfonic acid?
The InChIKey is ZKUBBAVWQBSYCF-FBPWEWOASA-N. The full InChI is InChI=1S/C33H59NO5S/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-33(36)34-31(30-40(37,38)39)32(35)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,26,28,31-32,35H,3-4,6,8-10,12,14-15,18-25,27,29-30H2,1-2H3,(H,34,36)(H,37,38,39)/b7-5-,13-11-,17-16-,28-26+.
What are the key properties of (E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentadec-4-ene-1-sulfonic acid?
(E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentadec-4-ene-1-sulfonic acid has a molecular weight of 581.90 g/mol, XLogP of 8.40, 27 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentadec-4-ene-1-sulfonic acid is sourced from PubChem (CID 164502764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).