[3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate

C31H56O7S — CID 162986741

IUPAC[3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate
SMILESCCCCCCCC[C@@H](O)[C@@H](O)CCCCCCCCCCCCCCCc1cc(O)cc(OS(=O)(=O)O)c1
InChIInChI=1S/C31H56O7S/c1-2-3-4-5-16-19-22-30(33)31(34)23-20-17-14-12-10-8-6-7-9-11-13-15-18-21-27-24-28(32)26-29(25-27)38-39(35,36)37/h24-26,30-34H,2-23H2,1H3,(H,35,36,37)/t30-,31+/m1/s1
InChIKeyWCKTYVLAIUWOQF-JSOSNVBQSA-N
MW572.85 g/mol
LogP8.05
Rot. Bonds26

About [3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate

[3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate (PubChem CID 162986741) has the molecular formula C31H56O7S and a molecular weight of 572.85 g/mol. Its IUPAC name is [3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate.

Molecular Properties

Compound Name[3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate
PubChem CID162986741
Molecular FormulaC31H56O7S
Molecular Weight572.85 g/mol
Exact Mass572.37
IUPAC Name[3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate
SMILESCCCCCCCC[C@@H](O)[C@@H](O)CCCCCCCCCCCCCCCc1cc(O)cc(OS(=O)(=O)O)c1
InChIInChI=1S/C31H56O7S/c1-2-3-4-5-16-19-22-30(33)31(34)23-20-17-14-12-10-8-6-7-9-11-13-15-18-21-27-24-28(32)26-29(25-27)38-39(35,36)37/h24-26,30-34H,2-23H2,1H3,(H,35,36,37)/t30-,31+/m1/s1
InChIKeyWCKTYVLAIUWOQF-JSOSNVBQSA-N
XLogP8.05
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.85
LogP ≤ 58.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate?
The IUPAC name of [3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate (CID 162986741) is [3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate.
What is the SMILES notation for [3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate?
The canonical SMILES for [3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate is CCCCCCCC[C@@H](O)[C@@H](O)CCCCCCCCCCCCCCCc1cc(O)cc(OS(=O)(=O)O)c1.
What is the InChIKey of [3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate?
The InChIKey is WCKTYVLAIUWOQF-JSOSNVBQSA-N. The full InChI is InChI=1S/C31H56O7S/c1-2-3-4-5-16-19-22-30(33)31(34)23-20-17-14-12-10-8-6-7-9-11-13-15-18-21-27-24-28(32)26-29(25-27)38-39(35,36)37/h24-26,30-34H,2-23H2,1H3,(H,35,36,37)/t30-,31+/m1/s1.
What are the key properties of [3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate?
[3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate has a molecular weight of 572.85 g/mol, XLogP of 8.05, 26 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate is sourced from PubChem (CID 162986741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).