[(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-16,16,17,17,18,18,18-heptadeuterio-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

C48H91NO11S — CID 164516975

IUPAC[(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-16,16,17,17,18,18,18-heptadeuterio-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])CCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1/i2D3,4D2,6D2
InChIKeyZZQWQNAZXFNSEP-CHROBJHQSA-N
MW897.36 g/mol
LogP10.11
Rot. Bonds43

About [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-16,16,17,17,18,18,18-heptadeuterio-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

[(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-16,16,17,17,18,18,18-heptadeuterio-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 164516975) has the molecular formula C48H91NO11S and a molecular weight of 897.36 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-16,16,17,17,18,18,18-heptadeuterio-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-16,16,17,17,18,18,18-heptadeuterio-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
PubChem CID164516975
Molecular FormulaC48H91NO11S
Molecular Weight897.36 g/mol
Exact Mass896.68
IUPAC Name[(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-16,16,17,17,18,18,18-heptadeuterio-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])CCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1/i2D3,4D2,6D2
InChIKeyZZQWQNAZXFNSEP-CHROBJHQSA-N
XLogP10.11
TPSA192.08 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds43
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.36
LogP ≤ 510.11
H-Bond Donors ≤ 56
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'}

Analyze [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-16,16,17,17,18,18,18-heptadeuterio-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate with MolForge

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Related Compounds

[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]icos-4-enoxy]oxan-4-yl] hydrogen sulfate
CID 138221717
[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]docos-4-enoxy]oxan-4-yl] hydrogen sulfate
CID 138281204
[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate
CID 138249200
[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonadec-4-enoxy]oxan-4-yl] hydrogen sulfate
CID 138283536
[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triacont-4-enoxy]oxan-4-yl] hydrogen sulfate
CID 138198158
[3,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]tetracos-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 138183309
[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]hexadec-4-enoxy]oxan-4-yl] hydrogen sulfate
CID 138182600
[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]pentadec-4-enoxy]oxan-4-yl] hydrogen sulfate
CID 138281893
[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]henicos-4-enoxy]oxan-4-yl] hydrogen sulfate
CID 138157892
[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-tetracont-21-enoyl]amino]nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate
CID 138292168
[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate
CID 134444216
[2-[(E)-2-[[(Z)-dotriacont-17-enoyl]amino]-3-hydroxyoctacos-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 138235159

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-16,16,17,17,18,18,18-heptadeuterio-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
The IUPAC name of [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-16,16,17,17,18,18,18-heptadeuterio-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (CID 164516975) is [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-16,16,17,17,18,18,18-heptadeuterio-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-16,16,17,17,18,18,18-heptadeuterio-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-16,16,17,17,18,18,18-heptadeuterio-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])CCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-16,16,17,17,18,18,18-heptadeuterio-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
The InChIKey is ZZQWQNAZXFNSEP-CHROBJHQSA-N. The full InChI is InChI=1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1/i2D3,4D2,6D2.
What are the key properties of [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-16,16,17,17,18,18,18-heptadeuterio-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?
[(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-16,16,17,17,18,18,18-heptadeuterio-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 897.36 g/mol, XLogP of 10.11, 43 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-16,16,17,17,18,18,18-heptadeuterio-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 164516975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).