16-[(2R,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,15-dihydroxyhexadecanoic acid

C36H64O18 — CID 52922086

IUPAC16-[(2R,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,15-dihydroxyhexadecanoic acid
SMILESCCCC(O)CC(=O)OC1[C@H](O[C@@H]2C(COC(C)=O)O[C@@H](OCC(O)CCCCCCCCCCCCC(O)C(=O)O)C(O)[C@H]2O)OC(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C36H64O18/c1-3-14-22(39)17-27(42)53-33-29(44)28(43)25(18-37)51-36(33)54-32-26(20-49-21(2)38)52-35(31(46)30(32)45)50-19-23(40)15-12-10-8-6-4-5-7-9-11-13-16-24(41)34(47)48/h22-26,28-33,35-37,39-41,43-46H,3-20H2,1-2H3,(H,47,48)/t22?,23?,24?,25?,26?,28-,29+,30-,31?,32-,33?,35-,36+/m1/s1
InChIKeyOUCYENMKGCGOOQ-SYULUIEFSA-N
MW784.89 g/mol
LogP-0.21
Rot. Bonds27

About 16-[(2R,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,15-dihydroxyhexadecanoic acid

16-[(2R,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,15-dihydroxyhexadecanoic acid (PubChem CID 52922086) has the molecular formula C36H64O18 and a molecular weight of 784.89 g/mol. Its IUPAC name is 16-[(2R,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,15-dihydroxyhexadecanoic acid.

Molecular Properties

Compound Name16-[(2R,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,15-dihydroxyhexadecanoic acid
PubChem CID52922086
Molecular FormulaC36H64O18
Molecular Weight784.89 g/mol
Exact Mass784.41
IUPAC Name16-[(2R,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,15-dihydroxyhexadecanoic acid
SMILESCCCC(O)CC(=O)OC1[C@H](O[C@@H]2C(COC(C)=O)O[C@@H](OCC(O)CCCCCCCCCCCCC(O)C(=O)O)C(O)[C@H]2O)OC(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C36H64O18/c1-3-14-22(39)17-27(42)53-33-29(44)28(43)25(18-37)51-36(33)54-32-26(20-49-21(2)38)52-35(31(46)30(32)45)50-19-23(40)15-12-10-8-6-4-5-7-9-11-13-16-24(41)34(47)48/h22-26,28-33,35-37,39-41,43-46H,3-20H2,1-2H3,(H,47,48)/t22?,23?,24?,25?,26?,28-,29+,30-,31?,32-,33?,35-,36+/m1/s1
InChIKeyOUCYENMKGCGOOQ-SYULUIEFSA-N
XLogP-0.21
TPSA288.66 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.89
LogP ≤ 5-0.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 16-[(2R,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,15-dihydroxyhexadecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[(2R,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,15-dihydroxyhexadecanoic acid?
The IUPAC name of 16-[(2R,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,15-dihydroxyhexadecanoic acid (CID 52922086) is 16-[(2R,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,15-dihydroxyhexadecanoic acid.
What is the SMILES notation for 16-[(2R,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,15-dihydroxyhexadecanoic acid?
The canonical SMILES for 16-[(2R,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,15-dihydroxyhexadecanoic acid is CCCC(O)CC(=O)OC1[C@H](O[C@@H]2C(COC(C)=O)O[C@@H](OCC(O)CCCCCCCCCCCCC(O)C(=O)O)C(O)[C@H]2O)OC(CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 16-[(2R,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,15-dihydroxyhexadecanoic acid?
The InChIKey is OUCYENMKGCGOOQ-SYULUIEFSA-N. The full InChI is InChI=1S/C36H64O18/c1-3-14-22(39)17-27(42)53-33-29(44)28(43)25(18-37)51-36(33)54-32-26(20-49-21(2)38)52-35(31(46)30(32)45)50-19-23(40)15-12-10-8-6-4-5-7-9-11-13-16-24(41)34(47)48/h22-26,28-33,35-37,39-41,43-46H,3-20H2,1-2H3,(H,47,48)/t22?,23?,24?,25?,26?,28-,29+,30-,31?,32-,33?,35-,36+/m1/s1.
What are the key properties of 16-[(2R,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,15-dihydroxyhexadecanoic acid?
16-[(2R,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,15-dihydroxyhexadecanoic acid has a molecular weight of 784.89 g/mol, XLogP of -0.21, 27 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(2R,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5S)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,15-dihydroxyhexadecanoic acid is sourced from PubChem (CID 52922086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).