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

C17H35NO6S — CID 56951182

IUPAC[(E,2R,3R,4S)-2-amino-1,3-dihydroxyheptadec-6-en-4-yl] hydrogen sulfate
SMILESCCCCCCCCCC/C=C/C[C@H](OS(=O)(=O)O)[C@H](O)[C@H](N)CO
InChIInChI=1S/C17H35NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(24-25(21,22)23)17(20)15(18)14-19/h11-12,15-17,19-20H,2-10,13-14,18H2,1H3,(H,21,22,23)/b12-11+/t15-,16+,17-/m1/s1
InChIKeyKZLMQHDECHRBBR-PHAHAWKESA-N
MW381.54 g/mol
LogP2.33
Rot. Bonds16

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

[(E,2R,3R,4S)-2-amino-1,3-dihydroxyheptadec-6-en-4-yl] hydrogen sulfate (PubChem CID 56951182) has the molecular formula C17H35NO6S and a molecular weight of 381.54 g/mol. Its IUPAC name is [(E,2R,3R,4S)-2-amino-1,3-dihydroxyheptadec-6-en-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(E,2R,3R,4S)-2-amino-1,3-dihydroxyheptadec-6-en-4-yl] hydrogen sulfate
PubChem CID56951182
Molecular FormulaC17H35NO6S
Molecular Weight381.54 g/mol
Exact Mass381.22
IUPAC Name[(E,2R,3R,4S)-2-amino-1,3-dihydroxyheptadec-6-en-4-yl] hydrogen sulfate
SMILESCCCCCCCCCC/C=C/C[C@H](OS(=O)(=O)O)[C@H](O)[C@H](N)CO
InChIInChI=1S/C17H35NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(24-25(21,22)23)17(20)15(18)14-19/h11-12,15-17,19-20H,2-10,13-14,18H2,1H3,(H,21,22,23)/b12-11+/t15-,16+,17-/m1/s1
InChIKeyKZLMQHDECHRBBR-PHAHAWKESA-N
XLogP2.33
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 52.33
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,2R,3R,4S)-2-amino-1,3-dihydroxyheptadec-6-en-4-yl] hydrogen sulfate?
The IUPAC name of [(E,2R,3R,4S)-2-amino-1,3-dihydroxyheptadec-6-en-4-yl] hydrogen sulfate (CID 56951182) is [(E,2R,3R,4S)-2-amino-1,3-dihydroxyheptadec-6-en-4-yl] hydrogen sulfate.
What is the SMILES notation for [(E,2R,3R,4S)-2-amino-1,3-dihydroxyheptadec-6-en-4-yl] hydrogen sulfate?
The canonical SMILES for [(E,2R,3R,4S)-2-amino-1,3-dihydroxyheptadec-6-en-4-yl] hydrogen sulfate is CCCCCCCCCC/C=C/C[C@H](OS(=O)(=O)O)[C@H](O)[C@H](N)CO.
What is the InChIKey of [(E,2R,3R,4S)-2-amino-1,3-dihydroxyheptadec-6-en-4-yl] hydrogen sulfate?
The InChIKey is KZLMQHDECHRBBR-PHAHAWKESA-N. The full InChI is InChI=1S/C17H35NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(24-25(21,22)23)17(20)15(18)14-19/h11-12,15-17,19-20H,2-10,13-14,18H2,1H3,(H,21,22,23)/b12-11+/t15-,16+,17-/m1/s1.
What are the key properties of [(E,2R,3R,4S)-2-amino-1,3-dihydroxyheptadec-6-en-4-yl] hydrogen sulfate?
[(E,2R,3R,4S)-2-amino-1,3-dihydroxyheptadec-6-en-4-yl] hydrogen sulfate has a molecular weight of 381.54 g/mol, XLogP of 2.33, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3R,4S)-2-amino-1,3-dihydroxyheptadec-6-en-4-yl] hydrogen sulfate is sourced from PubChem (CID 56951182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).