[(2S,3R,4R,5R,6S)-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate

C37H66O18 — CID 118725708

IUPAC[(2S,3R,4R,5R,6S)-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate
SMILESCCC[C@H](O)CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@@H](OC(=O)[C@H](C)[C@@H](C)O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C37H66O18/c1-6-14-22(40)15-12-10-8-7-9-11-13-16-24(41)52-33-32(55-36-29(46)27(44)25(42)20(4)49-36)30(53-34(47)18(2)19(3)39)21(5)50-37(33)54-31-28(45)26(43)23(17-38)51-35(31)48/h18-23,25-33,35-40,42-46,48H,6-17H2,1-5H3/t18-,19-,20+,21+,22+,23-,25+,26-,27-,28+,29-,30-,31-,32-,33-,35?,36+,37+/m1/s1
InChIKeyCZSFKWJRVHVQOI-FUHBPSSLSA-N
MW798.92 g/mol
LogP-0.73
Rot. Bonds21

About [(2S,3R,4R,5R,6S)-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate

[(2S,3R,4R,5R,6S)-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate (PubChem CID 118725708) has the molecular formula C37H66O18 and a molecular weight of 798.92 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate
PubChem CID118725708
Molecular FormulaC37H66O18
Molecular Weight798.92 g/mol
Exact Mass798.42
IUPAC Name[(2S,3R,4R,5R,6S)-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate
SMILESCCC[C@H](O)CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@@H](OC(=O)[C@H](C)[C@@H](C)O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C37H66O18/c1-6-14-22(40)15-12-10-8-7-9-11-13-16-24(41)52-33-32(55-36-29(46)27(44)25(42)20(4)49-36)30(53-34(47)18(2)19(3)39)21(5)50-37(33)54-31-28(45)26(43)23(17-38)51-35(31)48/h18-23,25-33,35-40,42-46,48H,6-17H2,1-5H3/t18-,19-,20+,21+,22+,23-,25+,26-,27-,28+,29-,30-,31-,32-,33-,35?,36+,37+/m1/s1
InChIKeyCZSFKWJRVHVQOI-FUHBPSSLSA-N
XLogP-0.73
TPSA280.82 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.92
LogP ≤ 5-0.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R,6S)-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate?
The IUPAC name of [(2S,3R,4R,5R,6S)-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate (CID 118725708) is [(2S,3R,4R,5R,6S)-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate is CCC[C@H](O)CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@@H](OC(=O)[C@H](C)[C@@H](C)O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4R,5R,6S)-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate?
The InChIKey is CZSFKWJRVHVQOI-FUHBPSSLSA-N. The full InChI is InChI=1S/C37H66O18/c1-6-14-22(40)15-12-10-8-7-9-11-13-16-24(41)52-33-32(55-36-29(46)27(44)25(42)20(4)49-36)30(53-34(47)18(2)19(3)39)21(5)50-37(33)54-31-28(45)26(43)23(17-38)51-35(31)48/h18-23,25-33,35-40,42-46,48H,6-17H2,1-5H3/t18-,19-,20+,21+,22+,23-,25+,26-,27-,28+,29-,30-,31-,32-,33-,35?,36+,37+/m1/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate?
[(2S,3R,4R,5R,6S)-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate has a molecular weight of 798.92 g/mol, XLogP of -0.73, 21 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-5-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate is sourced from PubChem (CID 118725708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).