[(2S,3R,4E,8E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(methylamino)ethanesulfonate

C37H72N2O5S — CID 162854119

IUPAC[(2S,3R,4E,8E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(methylamino)ethanesulfonate
SMILESCCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](COS(=O)(=O)CCNC)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H72N2O5S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36(40)35(34-44-45(42,43)33-32-38-3)39-37(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h20,22,28,30,35-36,38,40H,4-19,21,23-27,29,31-34H2,1-3H3,(H,39,41)/b22-20+,30-28+/t35-,36+/m0/s1
InChIKeyFPEBTFHEZGCOMV-XNWLKIOJSA-N
MW657.06 g/mol
LogP8.91
Rot. Bonds34

About [(2S,3R,4E,8E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(methylamino)ethanesulfonate

[(2S,3R,4E,8E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(methylamino)ethanesulfonate (PubChem CID 162854119) has the molecular formula C37H72N2O5S and a molecular weight of 657.06 g/mol. Its IUPAC name is [(2S,3R,4E,8E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(methylamino)ethanesulfonate.

Molecular Properties

Compound Name[(2S,3R,4E,8E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(methylamino)ethanesulfonate
PubChem CID162854119
Molecular FormulaC37H72N2O5S
Molecular Weight657.06 g/mol
Exact Mass656.52
IUPAC Name[(2S,3R,4E,8E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(methylamino)ethanesulfonate
SMILESCCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](COS(=O)(=O)CCNC)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H72N2O5S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36(40)35(34-44-45(42,43)33-32-38-3)39-37(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h20,22,28,30,35-36,38,40H,4-19,21,23-27,29,31-34H2,1-3H3,(H,39,41)/b22-20+,30-28+/t35-,36+/m0/s1
InChIKeyFPEBTFHEZGCOMV-XNWLKIOJSA-N
XLogP8.91
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.06
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,3R,4E,8E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(methylamino)ethanesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4E,8E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(methylamino)ethanesulfonate?
The IUPAC name of [(2S,3R,4E,8E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(methylamino)ethanesulfonate (CID 162854119) is [(2S,3R,4E,8E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(methylamino)ethanesulfonate.
What is the SMILES notation for [(2S,3R,4E,8E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(methylamino)ethanesulfonate?
The canonical SMILES for [(2S,3R,4E,8E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(methylamino)ethanesulfonate is CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](COS(=O)(=O)CCNC)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2S,3R,4E,8E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(methylamino)ethanesulfonate?
The InChIKey is FPEBTFHEZGCOMV-XNWLKIOJSA-N. The full InChI is InChI=1S/C37H72N2O5S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36(40)35(34-44-45(42,43)33-32-38-3)39-37(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h20,22,28,30,35-36,38,40H,4-19,21,23-27,29,31-34H2,1-3H3,(H,39,41)/b22-20+,30-28+/t35-,36+/m0/s1.
What are the key properties of [(2S,3R,4E,8E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(methylamino)ethanesulfonate?
[(2S,3R,4E,8E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(methylamino)ethanesulfonate has a molecular weight of 657.06 g/mol, XLogP of 8.91, 34 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4E,8E)-2-(hexadecanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(methylamino)ethanesulfonate is sourced from PubChem (CID 162854119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).