[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid

C47H90O12S — CID 134739117

IUPAC[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O
InChIInChI=1S/C47H90O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-43(49)58-40(38-57-47-46(52)45(51)44(50)41(59-47)39-60(53,54)55)37-56-42(48)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-41,44-47,50-52H,3-39H2,1-2H3,(H,53,54,55)/t40-,41-,44-,45?,46?,47+/m1/s1
InChIKeyIRBIKSZDNYTWDI-SCISMCEISA-N
MW879.29 g/mol
LogP10.46
Rot. Bonds42

About [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (PubChem CID 134739117) has the molecular formula C47H90O12S and a molecular weight of 879.29 g/mol. Its IUPAC name is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
PubChem CID134739117
Molecular FormulaC47H90O12S
Molecular Weight879.29 g/mol
Exact Mass878.62
IUPAC Name[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O
InChIInChI=1S/C47H90O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-43(49)58-40(38-57-47-46(52)45(51)44(50)41(59-47)39-60(53,54)55)37-56-42(48)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-41,44-47,50-52H,3-39H2,1-2H3,(H,53,54,55)/t40-,41-,44-,45?,46?,47+/m1/s1
InChIKeyIRBIKSZDNYTWDI-SCISMCEISA-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
[(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
[(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 [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?
The IUPAC name of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (CID 134739117) is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.
What is the SMILES notation for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?
The canonical SMILES for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O.
What is the InChIKey of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?
The InChIKey is IRBIKSZDNYTWDI-SCISMCEISA-N. The full InChI is InChI=1S/C47H90O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-43(49)58-40(38-57-47-46(52)45(51)44(50)41(59-47)39-60(53,54)55)37-56-42(48)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-41,44-47,50-52H,3-39H2,1-2H3,(H,53,54,55)/t40-,41-,44-,45?,46?,47+/m1/s1.
What are the key properties of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?
[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]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 [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134739117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).