[(2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] octadecanoate

C41H64O13S2 — CID 44604712

IUPAC[(2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COS(=O)(=O)c1ccc(C)cc1)O[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C41H64O13S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37(42)50-28-33(29-51-55(46,47)34-24-20-31(2)21-25-34)53-41-40(45)39(44)38(43)36(54-41)30-52-56(48,49)35-26-22-32(3)23-27-35/h20-27,33,36,38-41,43-45H,4-19,28-30H2,1-3H3/t33-,36+,38+,39-,40+,41+/m0/s1
InChIKeyWQFMWHLEFIKOOK-GGWUULDFSA-N
MW829.08 g/mol
LogP6.41
Rot. Bonds28

About [(2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] octadecanoate

[(2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] octadecanoate (PubChem CID 44604712) has the molecular formula C41H64O13S2 and a molecular weight of 829.08 g/mol. Its IUPAC name is [(2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] octadecanoate
PubChem CID44604712
Molecular FormulaC41H64O13S2
Molecular Weight829.08 g/mol
Exact Mass828.38
IUPAC Name[(2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COS(=O)(=O)c1ccc(C)cc1)O[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C41H64O13S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37(42)50-28-33(29-51-55(46,47)34-24-20-31(2)21-25-34)53-41-40(45)39(44)38(43)36(54-41)30-52-56(48,49)35-26-22-32(3)23-27-35/h20-27,33,36,38-41,43-45H,4-19,28-30H2,1-3H3/t33-,36+,38+,39-,40+,41+/m0/s1
InChIKeyWQFMWHLEFIKOOK-GGWUULDFSA-N
XLogP6.41
TPSA192.19 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.08
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Hexopyranoside, 6-O-((4-methylphenyl)sulfonyl)-2-hexulofuranosyl, 6-(4-methylbenzenesulfonate)
CID 315970
(2R,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
CID 155530834
[4,5,6-Triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 230399
Methyl 3-hydroxy-2-(p-toluenesulfonyloxy)methyl-10-tetrahydropyranyloxydecanoate
CID 14543163
Methyl 6-o-tosyl-alpha-d-glucopyranoside
CID 11142582
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 21770301
[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 118450151
[6-Methoxy-2-methyl-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] 2,2-dimethylpropanoate
CID 359617
[3-Hydroxy-6-methoxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 359619
(3,4,5-Trihydroxy-6-methoxyoxan-2-yl)methyl 4-methylbenzenesulfonate
CID 298259
[(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 11123528
[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 87358313

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] octadecanoate?
The IUPAC name of [(2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] octadecanoate (CID 44604712) is [(2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] octadecanoate.
What is the SMILES notation for [(2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] octadecanoate?
The canonical SMILES for [(2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COS(=O)(=O)c1ccc(C)cc1)O[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] octadecanoate?
The InChIKey is WQFMWHLEFIKOOK-GGWUULDFSA-N. The full InChI is InChI=1S/C41H64O13S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37(42)50-28-33(29-51-55(46,47)34-24-20-31(2)21-25-34)53-41-40(45)39(44)38(43)36(54-41)30-52-56(48,49)35-26-22-32(3)23-27-35/h20-27,33,36,38-41,43-45H,4-19,28-30H2,1-3H3/t33-,36+,38+,39-,40+,41+/m0/s1.
What are the key properties of [(2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] octadecanoate?
[(2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] octadecanoate has a molecular weight of 829.08 g/mol, XLogP of 6.41, 28 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] octadecanoate is sourced from PubChem (CID 44604712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).