[3,4,5-trihydroxy-6-(2-icosanoyloxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid

C47H90O12S — CID 133041668

IUPAC[3,4,5-trihydroxy-6-(2-icosanoyloxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O
InChIInChI=1S/C47H90O12S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(49)58-40(38-57-47-46(52)45(51)44(50)41(59-47)39-60(53,54)55)37-56-42(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h40-41,44-47,50-52H,3-39H2,1-2H3,(H,53,54,55)
InChIKeyCFCSJTBZMQGVHX-UHFFFAOYSA-N
MW879.29 g/mol
LogP10.46
Rot. Bonds42

About [3,4,5-trihydroxy-6-(2-icosanoyloxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid

[3,4,5-trihydroxy-6-(2-icosanoyloxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid (PubChem CID 133041668) has the molecular formula C47H90O12S and a molecular weight of 879.29 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(2-icosanoyloxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(2-icosanoyloxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid
PubChem CID133041668
Molecular FormulaC47H90O12S
Molecular Weight879.29 g/mol
Exact Mass878.62
IUPAC Name[3,4,5-trihydroxy-6-(2-icosanoyloxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O
InChIInChI=1S/C47H90O12S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(49)58-40(38-57-47-46(52)45(51)44(50)41(59-47)39-60(53,54)55)37-56-42(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h40-41,44-47,50-52H,3-39H2,1-2H3,(H,53,54,55)
InChIKeyCFCSJTBZMQGVHX-UHFFFAOYSA-N
XLogP10.46
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds42
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.29
LogP ≤ 510.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

[(2S,3S,6S)-6-[(2S)-3-docosanoyloxy-2-tetradecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134718277
[6-(2-heptadecanoyloxy-3-tridecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 133041022
[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentacosanoyloxy-2-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
CID 134730543
[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
CID 134739117
[(2R,3R,6R)-6-[(2S)-2-decanoyloxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134769545
[(2S,3S,6S)-6-[(2S)-3-heptadecanoyloxy-2-tetracosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134721590
[(2S,3S,6S)-6-[(2S)-3-decanoyloxy-2-dodecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134760044
[(2S,3S,6S)-6-[(2S)-2-henicosanoyloxy-3-tricosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134763328
[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-tetradecanoyloxy-2-undecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
CID 134754630
[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentacosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
CID 134729884
[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-icosanoyloxy-2-undecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
CID 134751899
[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-icosanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
CID 134736753

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(2-icosanoyloxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid?
The IUPAC name of [3,4,5-trihydroxy-6-(2-icosanoyloxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid (CID 133041668) is [3,4,5-trihydroxy-6-(2-icosanoyloxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid.
What is the SMILES notation for [3,4,5-trihydroxy-6-(2-icosanoyloxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid?
The canonical SMILES for [3,4,5-trihydroxy-6-(2-icosanoyloxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid is CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(2-icosanoyloxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid?
The InChIKey is CFCSJTBZMQGVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H90O12S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(49)58-40(38-57-47-46(52)45(51)44(50)41(59-47)39-60(53,54)55)37-56-42(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h40-41,44-47,50-52H,3-39H2,1-2H3,(H,53,54,55).
What are the key properties of [3,4,5-trihydroxy-6-(2-icosanoyloxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid?
[3,4,5-trihydroxy-6-(2-icosanoyloxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid has a molecular weight of 879.29 g/mol, XLogP of 10.46, 42 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(2-icosanoyloxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 133041668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).