[(2S,3R,4R,5S,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-hydroxyhexadecanoate

C39H70O18 — CID 118725707

IUPAC[(2S,3R,4R,5S,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-hydroxyhexadecanoate
SMILESCCCCC[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/C39H70O18/c1-6-7-13-16-24(42)17-14-11-9-8-10-12-15-18-26(43)54-35-34(57-38-31(48)29(46)27(44)22(4)51-38)32(55-36(49)20(2)21(3)41)23(5)52-39(35)56-33-30(47)28(45)25(19-40)53-37(33)50/h20-25,27-35,37-42,44-48,50H,6-19H2,1-5H3/t20-,21-,22+,23+,24+,25-,27+,28-,29-,30+,31-,32+,33-,34-,35-,37?,38+,39+/m1/s1
InChIKeyFAVUIMYXMYPIMR-GTPYVRKUSA-N
MW826.97 g/mol
LogP0.05
Rot. Bonds23

About [(2S,3R,4R,5S,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-hydroxyhexadecanoate

[(2S,3R,4R,5S,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-hydroxyhexadecanoate (PubChem CID 118725707) has the molecular formula C39H70O18 and a molecular weight of 826.97 g/mol. Its IUPAC name is [(2S,3R,4R,5S,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-hydroxyhexadecanoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,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-hydroxyhexadecanoate
PubChem CID118725707
Molecular FormulaC39H70O18
Molecular Weight826.97 g/mol
Exact Mass826.46
IUPAC Name[(2S,3R,4R,5S,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-hydroxyhexadecanoate
SMILESCCCCC[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/C39H70O18/c1-6-7-13-16-24(42)17-14-11-9-8-10-12-15-18-26(43)54-35-34(57-38-31(48)29(46)27(44)22(4)51-38)32(55-36(49)20(2)21(3)41)23(5)52-39(35)56-33-30(47)28(45)25(19-40)53-37(33)50/h20-25,27-35,37-42,44-48,50H,6-19H2,1-5H3/t20-,21-,22+,23+,24+,25-,27+,28-,29-,30+,31-,32+,33-,34-,35-,37?,38+,39+/m1/s1
InChIKeyFAVUIMYXMYPIMR-GTPYVRKUSA-N
XLogP0.05
TPSA280.82 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.97
LogP ≤ 50.05
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,5S,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-hydroxyhexadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,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-hydroxyhexadecanoate?
The IUPAC name of [(2S,3R,4R,5S,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-hydroxyhexadecanoate (CID 118725707) is [(2S,3R,4R,5S,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-hydroxyhexadecanoate.
What is the SMILES notation for [(2S,3R,4R,5S,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-hydroxyhexadecanoate?
The canonical SMILES for [(2S,3R,4R,5S,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-hydroxyhexadecanoate is CCCCC[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,5S,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-hydroxyhexadecanoate?
The InChIKey is FAVUIMYXMYPIMR-GTPYVRKUSA-N. The full InChI is InChI=1S/C39H70O18/c1-6-7-13-16-24(42)17-14-11-9-8-10-12-15-18-26(43)54-35-34(57-38-31(48)29(46)27(44)22(4)51-38)32(55-36(49)20(2)21(3)41)23(5)52-39(35)56-33-30(47)28(45)25(19-40)53-37(33)50/h20-25,27-35,37-42,44-48,50H,6-19H2,1-5H3/t20-,21-,22+,23+,24+,25-,27+,28-,29-,30+,31-,32+,33-,34-,35-,37?,38+,39+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,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-hydroxyhexadecanoate?
[(2S,3R,4R,5S,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-hydroxyhexadecanoate has a molecular weight of 826.97 g/mol, XLogP of 0.05, 23 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,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-hydroxyhexadecanoate is sourced from PubChem (CID 118725707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).