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

C36H62O18 — CID 144552880

IUPAC16-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-15-hydroxy-2-oxohexadecanoic acid
SMILESCCCC(O)CC(=O)O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCC(O)CCCCCCCCCCCCC(=O)C(=O)O)O[C@@H]2COC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C36H62O18/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/h22-23,25-26,28-33,35-37,39-40,43-46H,3-20H2,1-2H3,(H,47,48)/t22?,23?,25-,26-,28-,29+,30-,31-,32-,33-,35-,36+/m1/s1
InChIKeyLTMKZYXQGMAHQA-IKXATPOMSA-N
MW782.87 g/mol
LogP-0.00
Rot. Bonds27

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

16-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-15-hydroxy-2-oxohexadecanoic acid (PubChem CID 144552880) has the molecular formula C36H62O18 and a molecular weight of 782.87 g/mol. Its IUPAC name is 16-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-15-hydroxy-2-oxohexadecanoic acid.

Molecular Properties

Compound Name16-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-15-hydroxy-2-oxohexadecanoic acid
PubChem CID144552880
Molecular FormulaC36H62O18
Molecular Weight782.87 g/mol
Exact Mass782.39
IUPAC Name16-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-15-hydroxy-2-oxohexadecanoic acid
SMILESCCCC(O)CC(=O)O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCC(O)CCCCCCCCCCCCC(=O)C(=O)O)O[C@@H]2COC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C36H62O18/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/h22-23,25-26,28-33,35-37,39-40,43-46H,3-20H2,1-2H3,(H,47,48)/t22?,23?,25-,26-,28-,29+,30-,31-,32-,33-,35-,36+/m1/s1
InChIKeyLTMKZYXQGMAHQA-IKXATPOMSA-N
XLogP-0.00
TPSA285.50 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.87
LogP ≤ 5-0.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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

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Related Compounds

[5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate
CID 118074537
(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-(2-hydroxydodecoxy)-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101424207
[(2R,3R,4S,5S,6S)-6-[(2R)-3-heptadecanoyloxy-2-hydroxypropoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl heptadecanoate
CID 10629624
[(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)oxan-2-yl]oxy-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate
CID 87312496
(2S,3R,4S,5S,6R)-2-(2-hydroxyheptoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70127201
[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propoxy]-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate
CID 163062677
[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-[2-hydroxy-3-(12-methyltetradecanoyloxy)propoxy]-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 12-methyltetradecanoate
CID 10123655
[(2R)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(12-methyltetradecanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxypropyl] hexadecanoate
CID 101011061
[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate
CID 171353184
[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] decanoate
CID 71086923
[3-[(2S,3S,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(12-methyltetradecanoyloxy)propyl] 12-methyltetradecanoate
CID 102237695
[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 13-methyltetradecanoate
CID 163055661

Frequently Asked Questions

What is the IUPAC name of 16-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-15-hydroxy-2-oxohexadecanoic acid?
The IUPAC name of 16-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-15-hydroxy-2-oxohexadecanoic acid (CID 144552880) is 16-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-15-hydroxy-2-oxohexadecanoic acid.
What is the SMILES notation for 16-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-15-hydroxy-2-oxohexadecanoic acid?
The canonical SMILES for 16-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-15-hydroxy-2-oxohexadecanoic acid is CCCC(O)CC(=O)O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCC(O)CCCCCCCCCCCCC(=O)C(=O)O)O[C@@H]2COC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 16-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-15-hydroxy-2-oxohexadecanoic acid?
The InChIKey is LTMKZYXQGMAHQA-IKXATPOMSA-N. The full InChI is InChI=1S/C36H62O18/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/h22-23,25-26,28-33,35-37,39-40,43-46H,3-20H2,1-2H3,(H,47,48)/t22?,23?,25-,26-,28-,29+,30-,31-,32-,33-,35-,36+/m1/s1.
What are the key properties of 16-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-15-hydroxy-2-oxohexadecanoic acid?
16-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-15-hydroxy-2-oxohexadecanoic acid has a molecular weight of 782.87 g/mol, XLogP of -0.00, 27 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-15-hydroxy-2-oxohexadecanoic acid is sourced from PubChem (CID 144552880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).