(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-ene-1-sulfonic acid

C34H67NO5S — CID 42608340

IUPAC(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-ene-1-sulfonic acid
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H67NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36H,3-26,28,30-31H2,1-2H3,(H,35,37)(H,38,39,40)/b29-27+/t32-,33+/m0/s1
InChIKeySJXHOVSBAHNRQL-TURZORIXSA-N
MW601.98 g/mol
LogP9.46
Rot. Bonds31

About (E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-ene-1-sulfonic acid

(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-ene-1-sulfonic acid (PubChem CID 42608340) has the molecular formula C34H67NO5S and a molecular weight of 601.98 g/mol. Its IUPAC name is (E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-ene-1-sulfonic acid
PubChem CID42608340
Molecular FormulaC34H67NO5S
Molecular Weight601.98 g/mol
Exact Mass601.47
IUPAC Name(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-ene-1-sulfonic acid
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H67NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36H,3-26,28,30-31H2,1-2H3,(H,35,37)(H,38,39,40)/b29-27+/t32-,33+/m0/s1
InChIKeySJXHOVSBAHNRQL-TURZORIXSA-N
XLogP9.46
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.98
LogP ≤ 59.46
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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Frequently Asked Questions

What is the IUPAC name of (E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-ene-1-sulfonic acid?
The IUPAC name of (E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-ene-1-sulfonic acid (CID 42608340) is (E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-ene-1-sulfonic acid.
What is the SMILES notation for (E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-ene-1-sulfonic acid?
The canonical SMILES for (E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-ene-1-sulfonic acid is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-ene-1-sulfonic acid?
The InChIKey is SJXHOVSBAHNRQL-TURZORIXSA-N. The full InChI is InChI=1S/C34H67NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36H,3-26,28,30-31H2,1-2H3,(H,35,37)(H,38,39,40)/b29-27+/t32-,33+/m0/s1.
What are the key properties of (E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-ene-1-sulfonic acid?
(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-ene-1-sulfonic acid has a molecular weight of 601.98 g/mol, XLogP of 9.46, 31 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-ene-1-sulfonic acid is sourced from PubChem (CID 42608340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).