ChemFOnt: Showing chemical card for ({2-[(1S,2R,7S,11S,12S,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-15-yl]-3-hydroxy-5,6-dimethylheptan-4-yl}oxy)sulfonic acid (CFc000150812)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:33:40 UTC

Chemfont ID

CFc000150812

Molecule Identification

Common Name

({2-[(1S,2R,7S,11S,12S,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-15-yl]-3-hydroxy-5,6-dimethylheptan-4-yl}oxy)sulfonic acid

Definition

Based on a literature review very few articles have been published on ({2-[(1S,2R,7S,11S,12S,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-15-yl]-3-hydroxy-5,6-dimethylheptan-4-yl}oxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({2-[(1S,2R,7S,11S,12S,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.0,.0,]octadecan-15-yl]-3-hydroxy-5,6-dimethylheptan-4-yl}oxy)sulfonate	Generator
({2-[(1S,2R,7S,11S,12S,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.0,.0,]octadecan-15-yl]-3-hydroxy-5,6-dimethylheptan-4-yl}oxy)sulphonate	Generator
({2-[(1S,2R,7S,11S,12S,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.0,.0,]octadecan-15-yl]-3-hydroxy-5,6-dimethylheptan-4-yl}oxy)sulphonic acid	Generator
({2-[(1S,2R,7S,11S,12S,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-15-yl]-3-hydroxy-5,6-dimethylheptan-4-yl}oxy)sulfonate	Generator
({2-[(1S,2R,7S,11S,12S,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-15-yl]-3-hydroxy-5,6-dimethylheptan-4-yl}oxy)sulphonate	Generator
({2-[(1S,2R,7S,11S,12S,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-15-yl]-3-hydroxy-5,6-dimethylheptan-4-yl}oxy)sulphonic acid	Generator

Chemical Formula

C₂₈H₄₈O₉S

Average Molecular Weight

560.74

Monoisotopic Molecular Weight

560.3019043

IUPAC Name

({2-[(1S,2R,7S,11S,12S,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.0^{2,7}.0^{12,16}]octadecan-15-yl]-3-hydroxy-5,6-dimethylheptan-4-yl}oxy)sulfonic acid

Traditional Name

{2-[(1S,2R,7S,11S,12S,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.0^{2,7}.0^{12,16}]octadecan-15-yl]-3-hydroxy-5,6-dimethylheptan-4-yl}oxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]C(C)(C(C)C)C([H])(OS(O)(=O)=O)C([H])(O)C([H])(C)C1([H])CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])CC([H])(O)C([H])(O)C[C@]4(C)[C@@]3([H])CC[C@]12C

InChI Identifier

InChI=1S/C28H48O9S/c1-14(2)15(3)25(37-38(33,34)35)24(31)16(4)18-7-8-19-17-13-36-26(32)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-31H,7-13H2,1-6H3,(H,33,34,35)/t15?,16?,17-,18?,19-,20-,21+,22?,23?,24?,25?,27+,28+/m0/s1

InChI Key

DZEVXDLCUOJRAI-FJDFPMIFSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	0.08	ALOGPS
logP	3.19	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	140.4 m³·mol⁻¹	ChemAxon
Polarizability	60.4 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0170404

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for ({2-[(1S,2R,7S,11S,12S,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-15-yl]-3-hydroxy-5,6-dimethylheptan-4-yl}oxy)sulfonic acid (CFc000150812)

MOL for CFc000150812 (({2-[(1S,2R,7S,11S,12S,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-15-yl]-3-hydroxy-5,6-dimethylheptan-4-yl}oxy)sulfonic acid)

3D MOL for CFc000150812 (({2-[(1S,2R,7S,11S,12S,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-15-yl]-3-hydroxy-5,6-dimethylheptan-4-yl}oxy)sulfonic acid)

3D SDF for CFc000150812 (({2-[(1S,2R,7S,11S,12S,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-15-yl]-3-hydroxy-5,6-dimethylheptan-4-yl}oxy)sulfonic acid)

3D-SDF for CFc000150812 (({2-[(1S,2R,7S,11S,12S,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-15-yl]-3-hydroxy-5,6-dimethylheptan-4-yl}oxy)sulfonic acid)

PDB for CFc000150812 (({2-[(1S,2R,7S,11S,12S,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-15-yl]-3-hydroxy-5,6-dimethylheptan-4-yl}oxy)sulfonic acid)

3D PDB for CFc000150812 (({2-[(1S,2R,7S,11S,12S,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-15-yl]-3-hydroxy-5,6-dimethylheptan-4-yl}oxy)sulfonic acid)

SMILES for CFc000150812 (({2-[(1S,2R,7S,11S,12S,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-15-yl]-3-hydroxy-5,6-dimethylheptan-4-yl}oxy)sulfonic acid)

INCHI for CFc000150812 (({2-[(1S,2R,7S,11S,12S,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-15-yl]-3-hydroxy-5,6-dimethylheptan-4-yl}oxy)sulfonic acid)

Structure for CFc000150812 (({2-[(1S,2R,7S,11S,12S,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-15-yl]-3-hydroxy-5,6-dimethylheptan-4-yl}oxy)sulfonic acid)

3D Structure for CFc000150812 (({2-[(1S,2R,7S,11S,12S,16S)-4,5-dihydroxy-2,16-dimethyl-8-oxo-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-15-yl]-3-hydroxy-5,6-dimethylheptan-4-yl}oxy)sulfonic acid)