(2R,3S,4R,5R)-3-(4-carboxy-2-oxobutanoyl)oxy-4,5,6-trihydroxy-2-octadecanoyloxyhexanoic acid

C29H50O12 — CID 131964036

IUPAC(2R,3S,4R,5R)-3-(4-carboxy-2-oxobutanoyl)oxy-4,5,6-trihydroxy-2-octadecanoyloxyhexanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)C(=O)CCC(=O)O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C29H50O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(35)40-27(28(37)38)26(25(36)22(32)20-30)41-29(39)21(31)18-19-23(33)34/h22,25-27,30,32,36H,2-20H2,1H3,(H,33,34)(H,37,38)/t22-,25-,26+,27-/m1/s1
InChIKeyCOVYYENWBOZPLI-DRZCSJLFSA-N
MW590.71 g/mol
LogP3.30
Rot. Bonds27

About (2R,3S,4R,5R)-3-(4-carboxy-2-oxobutanoyl)oxy-4,5,6-trihydroxy-2-octadecanoyloxyhexanoic acid

(2R,3S,4R,5R)-3-(4-carboxy-2-oxobutanoyl)oxy-4,5,6-trihydroxy-2-octadecanoyloxyhexanoic acid (PubChem CID 131964036) has the molecular formula C29H50O12 and a molecular weight of 590.71 g/mol. Its IUPAC name is (2R,3S,4R,5R)-3-(4-carboxy-2-oxobutanoyl)oxy-4,5,6-trihydroxy-2-octadecanoyloxyhexanoic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R)-3-(4-carboxy-2-oxobutanoyl)oxy-4,5,6-trihydroxy-2-octadecanoyloxyhexanoic acid
PubChem CID131964036
Molecular FormulaC29H50O12
Molecular Weight590.71 g/mol
Exact Mass590.33
IUPAC Name(2R,3S,4R,5R)-3-(4-carboxy-2-oxobutanoyl)oxy-4,5,6-trihydroxy-2-octadecanoyloxyhexanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)C(=O)CCC(=O)O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C29H50O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(35)40-27(28(37)38)26(25(36)22(32)20-30)41-29(39)21(31)18-19-23(33)34/h22,25-27,30,32,36H,2-20H2,1H3,(H,33,34)(H,37,38)/t22-,25-,26+,27-/m1/s1
InChIKeyCOVYYENWBOZPLI-DRZCSJLFSA-N
XLogP3.30
TPSA204.96 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.71
LogP ≤ 53.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2,3-di(dodecanoyloxy)-4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid
CID 46927640
(2R,3R,4S,5S)-2,3,4,5-tetra(dodecanoyloxy)hexanedioic acid
CID 102429529
(2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid
CID 101204568
(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid
CID 88514645
[(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate
CID 54074937
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
CID 86758342
[(2R,3S,4R,5R)-1-(docosylamino)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadecanoate
CID 54452602
[(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate
CID 54323669
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
CID 57158396
dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol
CID 174898037
1,2,3-trihydroxypropyl heptadecanoate
CID 140728349

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-3-(4-carboxy-2-oxobutanoyl)oxy-4,5,6-trihydroxy-2-octadecanoyloxyhexanoic acid?
The IUPAC name of (2R,3S,4R,5R)-3-(4-carboxy-2-oxobutanoyl)oxy-4,5,6-trihydroxy-2-octadecanoyloxyhexanoic acid (CID 131964036) is (2R,3S,4R,5R)-3-(4-carboxy-2-oxobutanoyl)oxy-4,5,6-trihydroxy-2-octadecanoyloxyhexanoic acid.
What is the SMILES notation for (2R,3S,4R,5R)-3-(4-carboxy-2-oxobutanoyl)oxy-4,5,6-trihydroxy-2-octadecanoyloxyhexanoic acid?
The canonical SMILES for (2R,3S,4R,5R)-3-(4-carboxy-2-oxobutanoyl)oxy-4,5,6-trihydroxy-2-octadecanoyloxyhexanoic acid is CCCCCCCCCCCCCCCCCC(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)C(=O)CCC(=O)O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-3-(4-carboxy-2-oxobutanoyl)oxy-4,5,6-trihydroxy-2-octadecanoyloxyhexanoic acid?
The InChIKey is COVYYENWBOZPLI-DRZCSJLFSA-N. The full InChI is InChI=1S/C29H50O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(35)40-27(28(37)38)26(25(36)22(32)20-30)41-29(39)21(31)18-19-23(33)34/h22,25-27,30,32,36H,2-20H2,1H3,(H,33,34)(H,37,38)/t22-,25-,26+,27-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-3-(4-carboxy-2-oxobutanoyl)oxy-4,5,6-trihydroxy-2-octadecanoyloxyhexanoic acid?
(2R,3S,4R,5R)-3-(4-carboxy-2-oxobutanoyl)oxy-4,5,6-trihydroxy-2-octadecanoyloxyhexanoic acid has a molecular weight of 590.71 g/mol, XLogP of 3.30, 27 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-3-(4-carboxy-2-oxobutanoyl)oxy-4,5,6-trihydroxy-2-octadecanoyloxyhexanoic acid is sourced from PubChem (CID 131964036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).