[(2R,3R,6R)-6-[(2S)-2-decanoyloxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C45H86O12S — CID 134769545

IUPAC[(2R,3R,6R)-6-[(2S)-2-decanoyloxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@@H](CS(=O)(=O)O)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCC
InChIInChI=1S/C45H86O12S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-40(46)54-35-38(56-41(47)34-32-30-27-10-8-6-4-2)36-55-45-44(50)43(49)42(48)39(57-45)37-58(51,52)53/h38-39,42-45,48-50H,3-37H2,1-2H3,(H,51,52,53)/t38-,39+,42+,43?,44?,45-/m1/s1
InChIKeyUBMSEULABSBTLW-VFQLLHFQSA-N
MW851.24 g/mol
LogP9.68
Rot. Bonds40

About [(2R,3R,6R)-6-[(2S)-2-decanoyloxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2R,3R,6R)-6-[(2S)-2-decanoyloxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 134769545) has the molecular formula C45H86O12S and a molecular weight of 851.24 g/mol. Its IUPAC name is [(2R,3R,6R)-6-[(2S)-2-decanoyloxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(2R,3R,6R)-6-[(2S)-2-decanoyloxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
PubChem CID134769545
Molecular FormulaC45H86O12S
Molecular Weight851.24 g/mol
Exact Mass850.58
IUPAC Name[(2R,3R,6R)-6-[(2S)-2-decanoyloxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@@H](CS(=O)(=O)O)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCC
InChIInChI=1S/C45H86O12S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-40(46)54-35-38(56-41(47)34-32-30-27-10-8-6-4-2)36-55-45-44(50)43(49)42(48)39(57-45)37-58(51,52)53/h38-39,42-45,48-50H,3-37H2,1-2H3,(H,51,52,53)/t38-,39+,42+,43?,44?,45-/m1/s1
InChIKeyUBMSEULABSBTLW-VFQLLHFQSA-N
XLogP9.68
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds40
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.24
LogP ≤ 59.68
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
[(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
[(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 [(2R,3R,6R)-6-[(2S)-2-decanoyloxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The IUPAC name of [(2R,3R,6R)-6-[(2S)-2-decanoyloxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 134769545) is [(2R,3R,6R)-6-[(2S)-2-decanoyloxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.
What is the SMILES notation for [(2R,3R,6R)-6-[(2S)-2-decanoyloxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The canonical SMILES for [(2R,3R,6R)-6-[(2S)-2-decanoyloxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@@H](CS(=O)(=O)O)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCC.
What is the InChIKey of [(2R,3R,6R)-6-[(2S)-2-decanoyloxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The InChIKey is UBMSEULABSBTLW-VFQLLHFQSA-N. The full InChI is InChI=1S/C45H86O12S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-40(46)54-35-38(56-41(47)34-32-30-27-10-8-6-4-2)36-55-45-44(50)43(49)42(48)39(57-45)37-58(51,52)53/h38-39,42-45,48-50H,3-37H2,1-2H3,(H,51,52,53)/t38-,39+,42+,43?,44?,45-/m1/s1.
What are the key properties of [(2R,3R,6R)-6-[(2S)-2-decanoyloxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
[(2R,3R,6R)-6-[(2S)-2-decanoyloxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 851.24 g/mol, XLogP of 9.68, 40 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6R)-6-[(2S)-2-decanoyloxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134769545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).