[2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-sulfooxyphenyl] hydrogen sulfate

C41H62O8S2 — CID 74052312

IUPAC[2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-sulfooxyphenyl] hydrogen sulfate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCc1cc(OS(=O)(=O)O)ccc1OS(=O)(=O)O
InChIInChI=1S/C41H62O8S2/c1-32(2)15-9-16-33(3)17-10-18-34(4)19-11-20-35(5)21-12-22-36(6)23-13-24-37(7)25-14-26-38(8)27-28-39-31-40(48-50(42,43)44)29-30-41(39)49-51(45,46)47/h15,17,19,21,23,25,27,29-31H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,42,43,44)(H,45,46,47)
InChIKeyXSEWDLLFUPPPPL-UHFFFAOYSA-N
MW747.07 g/mol
LogP11.92
Rot. Bonds24

About [2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-sulfooxyphenyl] hydrogen sulfate

[2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-sulfooxyphenyl] hydrogen sulfate (PubChem CID 74052312) has the molecular formula C41H62O8S2 and a molecular weight of 747.07 g/mol. Its IUPAC name is [2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-sulfooxyphenyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-sulfooxyphenyl] hydrogen sulfate
PubChem CID74052312
Molecular FormulaC41H62O8S2
Molecular Weight747.07 g/mol
Exact Mass746.39
IUPAC Name[2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-sulfooxyphenyl] hydrogen sulfate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCc1cc(OS(=O)(=O)O)ccc1OS(=O)(=O)O
InChIInChI=1S/C41H62O8S2/c1-32(2)15-9-16-33(3)17-10-18-34(4)19-11-20-35(5)21-12-22-36(6)23-13-24-37(7)25-14-26-38(8)27-28-39-31-40(48-50(42,43)44)29-30-41(39)49-51(45,46)47/h15,17,19,21,23,25,27,29-31H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,42,43,44)(H,45,46,47)
InChIKeyXSEWDLLFUPPPPL-UHFFFAOYSA-N
XLogP11.92
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.07
LogP ≤ 511.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenyl] hydrogen sulfate
CID 10078671
[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl] hydrogen sulfate
CID 56589442
sodium [3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-4-hydroxyphenyl] sulfate
CID 44593674
2-(3,7-dimethylocta-2,6-dienyl)-4-methoxyphenol
CID 586140
4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
CID 5365920
[2-(2-hydroxyethyl)-4-sulfooxyphenyl] hydrogen sulfate
CID 67173462
[4,5-dihydroxy-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate
CID 139711959
[3,5-bis(methoxymethoxy)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl] trifluoromethanesulfonate
CID 66575383
[3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 162881002
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate
CID 57454428
4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid
CID 11338875
2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-6-methoxybenzene-1,4-diol
CID 50986202

Frequently Asked Questions

What is the IUPAC name of [2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-sulfooxyphenyl] hydrogen sulfate?
The IUPAC name of [2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-sulfooxyphenyl] hydrogen sulfate (CID 74052312) is [2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-sulfooxyphenyl] hydrogen sulfate.
What is the SMILES notation for [2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-sulfooxyphenyl] hydrogen sulfate?
The canonical SMILES for [2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-sulfooxyphenyl] hydrogen sulfate is CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCc1cc(OS(=O)(=O)O)ccc1OS(=O)(=O)O.
What is the InChIKey of [2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-sulfooxyphenyl] hydrogen sulfate?
The InChIKey is XSEWDLLFUPPPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62O8S2/c1-32(2)15-9-16-33(3)17-10-18-34(4)19-11-20-35(5)21-12-22-36(6)23-13-24-37(7)25-14-26-38(8)27-28-39-31-40(48-50(42,43)44)29-30-41(39)49-51(45,46)47/h15,17,19,21,23,25,27,29-31H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,42,43,44)(H,45,46,47).
What are the key properties of [2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-sulfooxyphenyl] hydrogen sulfate?
[2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-sulfooxyphenyl] hydrogen sulfate has a molecular weight of 747.07 g/mol, XLogP of 11.92, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-sulfooxyphenyl] hydrogen sulfate is sourced from PubChem (CID 74052312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).