[(E,2S,3S,4R)-2-amino-1,3-dihydroxyoctadec-6-en-4-yl] hydrogen sulfate

C18H37NO6S — CID 10046239

IUPAC[(E,2S,3S,4R)-2-amino-1,3-dihydroxyoctadec-6-en-4-yl] hydrogen sulfate
SMILESCCCCCCCCCCC/C=C/C[C@@H](OS(=O)(=O)O)[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C18H37NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(25-26(22,23)24)18(21)16(19)15-20/h12-13,16-18,20-21H,2-11,14-15,19H2,1H3,(H,22,23,24)/b13-12+/t16-,17+,18-/m0/s1
InChIKeyXJZGUAOGZWCCNE-WZVLTGPMSA-N
MW395.56 g/mol
LogP2.72
Rot. Bonds17

About [(E,2S,3S,4R)-2-amino-1,3-dihydroxyoctadec-6-en-4-yl] hydrogen sulfate

[(E,2S,3S,4R)-2-amino-1,3-dihydroxyoctadec-6-en-4-yl] hydrogen sulfate (PubChem CID 10046239) has the molecular formula C18H37NO6S and a molecular weight of 395.56 g/mol. Its IUPAC name is [(E,2S,3S,4R)-2-amino-1,3-dihydroxyoctadec-6-en-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(E,2S,3S,4R)-2-amino-1,3-dihydroxyoctadec-6-en-4-yl] hydrogen sulfate
PubChem CID10046239
Molecular FormulaC18H37NO6S
Molecular Weight395.56 g/mol
Exact Mass395.23
IUPAC Name[(E,2S,3S,4R)-2-amino-1,3-dihydroxyoctadec-6-en-4-yl] hydrogen sulfate
SMILESCCCCCCCCCCC/C=C/C[C@@H](OS(=O)(=O)O)[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C18H37NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(25-26(22,23)24)18(21)16(19)15-20/h12-13,16-18,20-21H,2-11,14-15,19H2,1H3,(H,22,23,24)/b13-12+/t16-,17+,18-/m0/s1
InChIKeyXJZGUAOGZWCCNE-WZVLTGPMSA-N
XLogP2.72
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.56
LogP ≤ 52.72
H-Bond Donors ≤ 54
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,2S,3S,4R)-2-amino-1,3-dihydroxyoctadec-6-en-4-yl] hydrogen sulfate?
The IUPAC name of [(E,2S,3S,4R)-2-amino-1,3-dihydroxyoctadec-6-en-4-yl] hydrogen sulfate (CID 10046239) is [(E,2S,3S,4R)-2-amino-1,3-dihydroxyoctadec-6-en-4-yl] hydrogen sulfate.
What is the SMILES notation for [(E,2S,3S,4R)-2-amino-1,3-dihydroxyoctadec-6-en-4-yl] hydrogen sulfate?
The canonical SMILES for [(E,2S,3S,4R)-2-amino-1,3-dihydroxyoctadec-6-en-4-yl] hydrogen sulfate is CCCCCCCCCCC/C=C/C[C@@H](OS(=O)(=O)O)[C@@H](O)[C@@H](N)CO.
What is the InChIKey of [(E,2S,3S,4R)-2-amino-1,3-dihydroxyoctadec-6-en-4-yl] hydrogen sulfate?
The InChIKey is XJZGUAOGZWCCNE-WZVLTGPMSA-N. The full InChI is InChI=1S/C18H37NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(25-26(22,23)24)18(21)16(19)15-20/h12-13,16-18,20-21H,2-11,14-15,19H2,1H3,(H,22,23,24)/b13-12+/t16-,17+,18-/m0/s1.
What are the key properties of [(E,2S,3S,4R)-2-amino-1,3-dihydroxyoctadec-6-en-4-yl] hydrogen sulfate?
[(E,2S,3S,4R)-2-amino-1,3-dihydroxyoctadec-6-en-4-yl] hydrogen sulfate has a molecular weight of 395.56 g/mol, XLogP of 2.72, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3S,4R)-2-amino-1,3-dihydroxyoctadec-6-en-4-yl] hydrogen sulfate is sourced from PubChem (CID 10046239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).