[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxyoxan-2-yl]methanesulfonic acid

C27H52O11S — CID 102300642

IUPAC[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxyoxan-2-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H52O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)36-19-21(18-28)37-27-26(32)25(31)24(30)22(38-27)20-39(33,34)35/h21-22,24-28,30-32H,2-20H2,1H3,(H,33,34,35)/t21?,22-,24-,25+,26-,27-/m1/s1
InChIKeyQXMLPPNBNQAAGU-RLUZFGJUSA-N
MW584.77 g/mol
LogP2.86
Rot. Bonds23

About [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxyoxan-2-yl]methanesulfonic acid

[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxyoxan-2-yl]methanesulfonic acid (PubChem CID 102300642) has the molecular formula C27H52O11S and a molecular weight of 584.77 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxyoxan-2-yl]methanesulfonic acid
PubChem CID102300642
Molecular FormulaC27H52O11S
Molecular Weight584.77 g/mol
Exact Mass584.32
IUPAC Name[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxyoxan-2-yl]methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H52O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)36-19-21(18-28)37-27-26(32)25(31)24(30)22(38-27)20-39(33,34)35/h21-22,24-28,30-32H,2-20H2,1H3,(H,33,34,35)/t21?,22-,24-,25+,26-,27-/m1/s1
InChIKeyQXMLPPNBNQAAGU-RLUZFGJUSA-N
XLogP2.86
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.77
LogP ≤ 52.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxyoxan-2-yl]methanesulfonic acid?
The IUPAC name of [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxyoxan-2-yl]methanesulfonic acid (CID 102300642) is [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxyoxan-2-yl]methanesulfonic acid.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxyoxan-2-yl]methanesulfonic acid?
The canonical SMILES for [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxyoxan-2-yl]methanesulfonic acid is CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxyoxan-2-yl]methanesulfonic acid?
The InChIKey is QXMLPPNBNQAAGU-RLUZFGJUSA-N. The full InChI is InChI=1S/C27H52O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)36-19-21(18-28)37-27-26(32)25(31)24(30)22(38-27)20-39(33,34)35/h21-22,24-28,30-32H,2-20H2,1H3,(H,33,34,35)/t21?,22-,24-,25+,26-,27-/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxyoxan-2-yl]methanesulfonic acid?
[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxyoxan-2-yl]methanesulfonic acid has a molecular weight of 584.77 g/mol, XLogP of 2.86, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 102300642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).