[(2S,3R,4R,5R,6R)-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-3-tetradecanoyloxyoxan-4-yl] tetradecanoate

C35H66O14S2 — CID 139889189

IUPAC[(2S,3R,4R,5R,6R)-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-3-tetradecanoyloxyoxan-4-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCCCCCCCCCC)[C@@H](OC)O[C@H](COS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C35H66O14S2/c1-4-6-8-10-12-14-16-18-20-22-24-26-30(36)47-33-32(49-51(41,42)43)29(28-45-50(38,39)40)46-35(44-3)34(33)48-31(37)27-25-23-21-19-17-15-13-11-9-7-5-2/h29,32-35H,4-28H2,1-3H3,(H,38,39,40)(H,41,42,43)/t29-,32-,33+,34-,35+/m1/s1
InChIKeyXEIBZLSUUSISFC-KLBZSSGQSA-N
MW775.03 g/mol
LogP7.59
Rot. Bonds32

About [(2S,3R,4R,5R,6R)-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-3-tetradecanoyloxyoxan-4-yl] tetradecanoate

[(2S,3R,4R,5R,6R)-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-3-tetradecanoyloxyoxan-4-yl] tetradecanoate (PubChem CID 139889189) has the molecular formula C35H66O14S2 and a molecular weight of 775.03 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-3-tetradecanoyloxyoxan-4-yl] tetradecanoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6R)-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-3-tetradecanoyloxyoxan-4-yl] tetradecanoate
PubChem CID139889189
Molecular FormulaC35H66O14S2
Molecular Weight775.03 g/mol
Exact Mass774.39
IUPAC Name[(2S,3R,4R,5R,6R)-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-3-tetradecanoyloxyoxan-4-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCCCCCCCCCC)[C@@H](OC)O[C@H](COS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C35H66O14S2/c1-4-6-8-10-12-14-16-18-20-22-24-26-30(36)47-33-32(49-51(41,42)43)29(28-45-50(38,39)40)46-35(44-3)34(33)48-31(37)27-25-23-21-19-17-15-13-11-9-7-5-2/h29,32-35H,4-28H2,1-3H3,(H,38,39,40)(H,41,42,43)/t29-,32-,33+,34-,35+/m1/s1
InChIKeyXEIBZLSUUSISFC-KLBZSSGQSA-N
XLogP7.59
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.03
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279
[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-methoxy-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
CID 101185180
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-4-octadecanoyloxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl octadecanoate
CID 91666360
[(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate
CID 54277734
[(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate
CID 177385970
[(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 18650864
[(3R,4R,5S,6R)-3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] tetradecanoate
CID 18639327
[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
CID 146662906
[(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-tetradecanoyloxyoxan-4-yl] tetradecanoate
CID 139878339
[(2R,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-3,4-disulfooxy-5-[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]methoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 11586283
[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate
CID 166010184
[(2R,3S,4S,5R)-2-methoxy-5-sulfooxy-3-tetradecanoyloxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate
CID 139878334

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6R)-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-3-tetradecanoyloxyoxan-4-yl] tetradecanoate?
The IUPAC name of [(2S,3R,4R,5R,6R)-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-3-tetradecanoyloxyoxan-4-yl] tetradecanoate (CID 139889189) is [(2S,3R,4R,5R,6R)-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-3-tetradecanoyloxyoxan-4-yl] tetradecanoate.
What is the SMILES notation for [(2S,3R,4R,5R,6R)-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-3-tetradecanoyloxyoxan-4-yl] tetradecanoate?
The canonical SMILES for [(2S,3R,4R,5R,6R)-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-3-tetradecanoyloxyoxan-4-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCCCCCCCCCC)[C@@H](OC)O[C@H](COS(=O)(=O)O)[C@H]1OS(=O)(=O)O.
What is the InChIKey of [(2S,3R,4R,5R,6R)-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-3-tetradecanoyloxyoxan-4-yl] tetradecanoate?
The InChIKey is XEIBZLSUUSISFC-KLBZSSGQSA-N. The full InChI is InChI=1S/C35H66O14S2/c1-4-6-8-10-12-14-16-18-20-22-24-26-30(36)47-33-32(49-51(41,42)43)29(28-45-50(38,39)40)46-35(44-3)34(33)48-31(37)27-25-23-21-19-17-15-13-11-9-7-5-2/h29,32-35H,4-28H2,1-3H3,(H,38,39,40)(H,41,42,43)/t29-,32-,33+,34-,35+/m1/s1.
What are the key properties of [(2S,3R,4R,5R,6R)-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-3-tetradecanoyloxyoxan-4-yl] tetradecanoate?
[(2S,3R,4R,5R,6R)-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-3-tetradecanoyloxyoxan-4-yl] tetradecanoate has a molecular weight of 775.03 g/mol, XLogP of 7.59, 32 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6R)-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-3-tetradecanoyloxyoxan-4-yl] tetradecanoate is sourced from PubChem (CID 139889189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).