[(6R,10R,14S)-2,10,14-trimethyl-17-sulfooxyheptadecan-6-yl] hydrogen sulfate

C20H42O8S2 — CID 163106130

IUPAC[(6R,10R,14S)-2,10,14-trimethyl-17-sulfooxyheptadecan-6-yl] hydrogen sulfate
SMILESCC(C)CCC[C@H](CCC[C@H](C)CCC[C@H](C)CCCOS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C20H42O8S2/c1-17(2)9-5-14-20(28-30(24,25)26)15-7-12-18(3)10-6-11-19(4)13-8-16-27-29(21,22)23/h17-20H,5-16H2,1-4H3,(H,21,22,23)(H,24,25,26)/t18-,19+,20-/m1/s1
InChIKeyUAZKWAOAEPJMBR-HSALFYBXSA-N
MW474.68 g/mol
LogP5.21
Rot. Bonds19

About [(6R,10R,14S)-2,10,14-trimethyl-17-sulfooxyheptadecan-6-yl] hydrogen sulfate

[(6R,10R,14S)-2,10,14-trimethyl-17-sulfooxyheptadecan-6-yl] hydrogen sulfate (PubChem CID 163106130) has the molecular formula C20H42O8S2 and a molecular weight of 474.68 g/mol. Its IUPAC name is [(6R,10R,14S)-2,10,14-trimethyl-17-sulfooxyheptadecan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(6R,10R,14S)-2,10,14-trimethyl-17-sulfooxyheptadecan-6-yl] hydrogen sulfate
PubChem CID163106130
Molecular FormulaC20H42O8S2
Molecular Weight474.68 g/mol
Exact Mass474.23
IUPAC Name[(6R,10R,14S)-2,10,14-trimethyl-17-sulfooxyheptadecan-6-yl] hydrogen sulfate
SMILESCC(C)CCC[C@H](CCC[C@H](C)CCC[C@H](C)CCCOS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C20H42O8S2/c1-17(2)9-5-14-20(28-30(24,25)26)15-7-12-18(3)10-6-11-19(4)13-8-16-27-29(21,22)23/h17-20H,5-16H2,1-4H3,(H,21,22,23)(H,24,25,26)/t18-,19+,20-/m1/s1
InChIKeyUAZKWAOAEPJMBR-HSALFYBXSA-N
XLogP5.21
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 55.21
H-Bond Donors ≤ 52
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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Related Compounds

Tetradecyl hydrogen sulfate (ester)
CID 8771
6-Tridecanol, 3,9-diethyl-, hydrogen sulfate, sodium salt
CID 23719524
[(4R,7S)-7-ethyl-2-methylundecan-4-yl] hydrogen sulfate
CID 51382668
[(2R,6R,10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfooxyundecyl] hydrogen sulfate
CID 163106445
4-Ethyl-1-(3-ethylpentyl)-1-octyl sulfate
CID 11348297
1-decanol, 2-hexyl-, hydrogen sulfate, sodium salt
CID 122715484
2-Hexyldecyl hydrogen sulfate
CID 3015238
2-Octyldodecyl hydrogen sulfate
CID 6365778
Sodium;(7-ethyl-2-methylundecan-4-yl) hydrogen sulfate
CID 23616627
Sodium-tetradecyl-sulfate
CID 51382662
2,2-Di-n-octyl-1,3-propanediyl bisulfate
CID 129851949
3,7,11,15-Tetramethyl-hexadecan-1,19-disulfate
CID 155293034

Frequently Asked Questions

What is the IUPAC name of [(6R,10R,14S)-2,10,14-trimethyl-17-sulfooxyheptadecan-6-yl] hydrogen sulfate?
The IUPAC name of [(6R,10R,14S)-2,10,14-trimethyl-17-sulfooxyheptadecan-6-yl] hydrogen sulfate (CID 163106130) is [(6R,10R,14S)-2,10,14-trimethyl-17-sulfooxyheptadecan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(6R,10R,14S)-2,10,14-trimethyl-17-sulfooxyheptadecan-6-yl] hydrogen sulfate?
The canonical SMILES for [(6R,10R,14S)-2,10,14-trimethyl-17-sulfooxyheptadecan-6-yl] hydrogen sulfate is CC(C)CCC[C@H](CCC[C@H](C)CCC[C@H](C)CCCOS(=O)(=O)O)OS(=O)(=O)O.
What is the InChIKey of [(6R,10R,14S)-2,10,14-trimethyl-17-sulfooxyheptadecan-6-yl] hydrogen sulfate?
The InChIKey is UAZKWAOAEPJMBR-HSALFYBXSA-N. The full InChI is InChI=1S/C20H42O8S2/c1-17(2)9-5-14-20(28-30(24,25)26)15-7-12-18(3)10-6-11-19(4)13-8-16-27-29(21,22)23/h17-20H,5-16H2,1-4H3,(H,21,22,23)(H,24,25,26)/t18-,19+,20-/m1/s1.
What are the key properties of [(6R,10R,14S)-2,10,14-trimethyl-17-sulfooxyheptadecan-6-yl] hydrogen sulfate?
[(6R,10R,14S)-2,10,14-trimethyl-17-sulfooxyheptadecan-6-yl] hydrogen sulfate has a molecular weight of 474.68 g/mol, XLogP of 5.21, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,10R,14S)-2,10,14-trimethyl-17-sulfooxyheptadecan-6-yl] hydrogen sulfate is sourced from PubChem (CID 163106130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).