[6-(3-heptadecanoyloxy-2-icosanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C46H88O12S — CID 133041496

IUPAC[6-(3-heptadecanoyloxy-2-icosanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O
InChIInChI=1S/C46H88O12S/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(48)57-39(37-56-46-45(51)44(50)43(49)40(58-46)38-59(52,53)54)36-55-41(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h39-40,43-46,49-51H,3-38H2,1-2H3,(H,52,53,54)
InChIKeyGMNXKVCGVTYGKQ-UHFFFAOYSA-N
MW865.26 g/mol
LogP10.07
Rot. Bonds41

About [6-(3-heptadecanoyloxy-2-icosanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[6-(3-heptadecanoyloxy-2-icosanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 133041496) has the molecular formula C46H88O12S and a molecular weight of 865.26 g/mol. Its IUPAC name is [6-(3-heptadecanoyloxy-2-icosanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[6-(3-heptadecanoyloxy-2-icosanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
PubChem CID133041496
Molecular FormulaC46H88O12S
Molecular Weight865.26 g/mol
Exact Mass864.60
IUPAC Name[6-(3-heptadecanoyloxy-2-icosanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O
InChIInChI=1S/C46H88O12S/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(48)57-39(37-56-46-45(51)44(50)43(49)40(58-46)38-59(52,53)54)36-55-41(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h39-40,43-46,49-51H,3-38H2,1-2H3,(H,52,53,54)
InChIKeyGMNXKVCGVTYGKQ-UHFFFAOYSA-N
XLogP10.07
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds41
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.26
LogP ≤ 510.07
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
[3,4,5-trihydroxy-6-(2-icosanoyloxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid
CID 133041668
[(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

Frequently Asked Questions

What is the IUPAC name of [6-(3-heptadecanoyloxy-2-icosanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The IUPAC name of [6-(3-heptadecanoyloxy-2-icosanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 133041496) is [6-(3-heptadecanoyloxy-2-icosanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.
What is the SMILES notation for [6-(3-heptadecanoyloxy-2-icosanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The canonical SMILES for [6-(3-heptadecanoyloxy-2-icosanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O.
What is the InChIKey of [6-(3-heptadecanoyloxy-2-icosanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The InChIKey is GMNXKVCGVTYGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H88O12S/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(48)57-39(37-56-46-45(51)44(50)43(49)40(58-46)38-59(52,53)54)36-55-41(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h39-40,43-46,49-51H,3-38H2,1-2H3,(H,52,53,54).
What are the key properties of [6-(3-heptadecanoyloxy-2-icosanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
[6-(3-heptadecanoyloxy-2-icosanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 865.26 g/mol, XLogP of 10.07, 41 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-heptadecanoyloxy-2-icosanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 133041496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).