(E,2S,3S)-3-hydroxy-2-(tetradecanoylamino)octadec-4-ene-1-sulfonic acid

C32H63NO5S — CID 134715063

IUPAC(E,2S,3S)-3-hydroxy-2-(tetradecanoylamino)octadec-4-ene-1-sulfonic acid
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C32H63NO5S/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(34)30(29-39(36,37)38)33-32(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34H,3-24,26,28-29H2,1-2H3,(H,33,35)(H,36,37,38)/b27-25+/t30-,31+/m1/s1
InChIKeyZDDRTKNXOLODNW-FNLWOPTCSA-N
MW573.93 g/mol
LogP8.68
Rot. Bonds29

About (E,2S,3S)-3-hydroxy-2-(tetradecanoylamino)octadec-4-ene-1-sulfonic acid

(E,2S,3S)-3-hydroxy-2-(tetradecanoylamino)octadec-4-ene-1-sulfonic acid (PubChem CID 134715063) has the molecular formula C32H63NO5S and a molecular weight of 573.93 g/mol. Its IUPAC name is (E,2S,3S)-3-hydroxy-2-(tetradecanoylamino)octadec-4-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E,2S,3S)-3-hydroxy-2-(tetradecanoylamino)octadec-4-ene-1-sulfonic acid
PubChem CID134715063
Molecular FormulaC32H63NO5S
Molecular Weight573.93 g/mol
Exact Mass573.44
IUPAC Name(E,2S,3S)-3-hydroxy-2-(tetradecanoylamino)octadec-4-ene-1-sulfonic acid
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C32H63NO5S/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(34)30(29-39(36,37)38)33-32(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34H,3-24,26,28-29H2,1-2H3,(H,33,35)(H,36,37,38)/b27-25+/t30-,31+/m1/s1
InChIKeyZDDRTKNXOLODNW-FNLWOPTCSA-N
XLogP8.68
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.93
LogP ≤ 58.68
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'}

Analyze (E,2S,3S)-3-hydroxy-2-(tetradecanoylamino)octadec-4-ene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E,8E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tetracosa-4,8-diene-1-sulfonic acid
CID 164501156
(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
(E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentadec-4-ene-1-sulfonic acid
CID 164502764
(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
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide
CID 138297744
N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotriacontanamide
CID 138274464
N-[(E)-1,3-dihydroxyicos-4-en-2-yl]docosanamide
CID 138313880
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]docosanamide
CID 138129765
N-[(E,2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]tetracosanamide
CID 10627700
N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide
CID 11006033

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-3-hydroxy-2-(tetradecanoylamino)octadec-4-ene-1-sulfonic acid?
The IUPAC name of (E,2S,3S)-3-hydroxy-2-(tetradecanoylamino)octadec-4-ene-1-sulfonic acid (CID 134715063) is (E,2S,3S)-3-hydroxy-2-(tetradecanoylamino)octadec-4-ene-1-sulfonic acid.
What is the SMILES notation for (E,2S,3S)-3-hydroxy-2-(tetradecanoylamino)octadec-4-ene-1-sulfonic acid?
The canonical SMILES for (E,2S,3S)-3-hydroxy-2-(tetradecanoylamino)octadec-4-ene-1-sulfonic acid is CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCC.
What is the InChIKey of (E,2S,3S)-3-hydroxy-2-(tetradecanoylamino)octadec-4-ene-1-sulfonic acid?
The InChIKey is ZDDRTKNXOLODNW-FNLWOPTCSA-N. The full InChI is InChI=1S/C32H63NO5S/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(34)30(29-39(36,37)38)33-32(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34H,3-24,26,28-29H2,1-2H3,(H,33,35)(H,36,37,38)/b27-25+/t30-,31+/m1/s1.
What are the key properties of (E,2S,3S)-3-hydroxy-2-(tetradecanoylamino)octadec-4-ene-1-sulfonic acid?
(E,2S,3S)-3-hydroxy-2-(tetradecanoylamino)octadec-4-ene-1-sulfonic acid has a molecular weight of 573.93 g/mol, XLogP of 8.68, 29 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-3-hydroxy-2-(tetradecanoylamino)octadec-4-ene-1-sulfonic acid is sourced from PubChem (CID 134715063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).