[(2S,3S,4S,5S,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

C24H47NO10S — CID 139592703

IUPAC[(2S,3S,4S,5S,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)C(O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O
InChIInChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(27)19(25)21(29)23-22(30)24(35-36(31,32)33)20(28)18(16-26)34-23/h14-15,17-24,26-30H,2-13,16,25H2,1H3,(H,31,32,33)/b15-14+/t17-,18-,19-,20+,21?,22+,23+,24+/m1/s1
InChIKeyWKMWLRNZUBVUBH-BWLFATLDSA-N
MW541.70 g/mol
LogP0.96
Rot. Bonds19

About [(2S,3S,4S,5S,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

[(2S,3S,4S,5S,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 139592703) has the molecular formula C24H47NO10S and a molecular weight of 541.70 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
PubChem CID139592703
Molecular FormulaC24H47NO10S
Molecular Weight541.70 g/mol
Exact Mass541.29
IUPAC Name[(2S,3S,4S,5S,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)C(O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O
InChIInChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(27)19(25)21(29)23-22(30)24(35-36(31,32)33)20(28)18(16-26)34-23/h14-15,17-24,26-30H,2-13,16,25H2,1H3,(H,31,32,33)/b15-14+/t17-,18-,19-,20+,21?,22+,23+,24+/m1/s1
InChIKeyWKMWLRNZUBVUBH-BWLFATLDSA-N
XLogP0.96
TPSA200.00 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 50.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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 [(2S,3S,4S,5S,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
The IUPAC name of [(2S,3S,4S,5S,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (CID 139592703) is [(2S,3S,4S,5S,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,3S,4S,5S,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
The canonical SMILES for [(2S,3S,4S,5S,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)C(O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O.
What is the InChIKey of [(2S,3S,4S,5S,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
The InChIKey is WKMWLRNZUBVUBH-BWLFATLDSA-N. The full InChI is InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(27)19(25)21(29)23-22(30)24(35-36(31,32)33)20(28)18(16-26)34-23/h14-15,17-24,26-30H,2-13,16,25H2,1H3,(H,31,32,33)/b15-14+/t17-,18-,19-,20+,21?,22+,23+,24+/m1/s1.
What are the key properties of [(2S,3S,4S,5S,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
[(2S,3S,4S,5S,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 541.70 g/mol, XLogP of 0.96, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 139592703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).