3,4,5-trihydroxy-6-(3-icosanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid

C42H78O11 — CID 138211085

IUPAC3,4,5-trihydroxy-6-(3-icosanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C42H78O11/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-35(43)50-32-34(33-51-42-39(47)37(45)38(46)40(53-42)41(48)49)52-36(44)31-29-27-25-22-14-12-10-8-6-4-2/h34,37-40,42,45-47H,3-33H2,1-2H3,(H,48,49)
InChIKeyMJVWJRFHGCNPKG-UHFFFAOYSA-N
MW759.07 g/mol
LogP8.70
Rot. Bonds36

About 3,4,5-trihydroxy-6-(3-icosanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid

3,4,5-trihydroxy-6-(3-icosanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid (PubChem CID 138211085) has the molecular formula C42H78O11 and a molecular weight of 759.07 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-(3-icosanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-(3-icosanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid
PubChem CID138211085
Molecular FormulaC42H78O11
Molecular Weight759.07 g/mol
Exact Mass758.55
IUPAC Name3,4,5-trihydroxy-6-(3-icosanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C42H78O11/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-35(43)50-32-34(33-51-42-39(47)37(45)38(46)40(53-42)41(48)49)52-36(44)31-29-27-25-22-14-12-10-8-6-4-2/h34,37-40,42,45-47H,3-33H2,1-2H3,(H,48,49)
InChIKeyMJVWJRFHGCNPKG-UHFFFAOYSA-N
XLogP8.70
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.07
LogP ≤ 58.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trihydroxy-6-(3-pentadecanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid
CID 138296077
6-(3-heptadecanoyloxy-2-tridecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138158431
(2S,3S,4S,5R,6S)-6-(2-hexadecanoyloxy-3-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102195778
6-(2-dodecanoyloxy-3-pentacosanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138177368
6-(3-docosanoyloxy-2-pentadecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138254434
6-(3-docosanoyloxy-2-tetradecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138236033
6-[2,3-di(tridecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138277660
6-[2,3-di(tricosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138189992
6-[2,3-di(docosanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138231387
6-[2,3-di(dodecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138121673
(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-octadecanoyloxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71464683
6-(2-dodecanoyloxy-3-heptadecanoyloxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138226359

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-(3-icosanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-(3-icosanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid (CID 138211085) is 3,4,5-trihydroxy-6-(3-icosanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-(3-icosanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-(3-icosanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid is CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of 3,4,5-trihydroxy-6-(3-icosanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid?
The InChIKey is MJVWJRFHGCNPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78O11/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-35(43)50-32-34(33-51-42-39(47)37(45)38(46)40(53-42)41(48)49)52-36(44)31-29-27-25-22-14-12-10-8-6-4-2/h34,37-40,42,45-47H,3-33H2,1-2H3,(H,48,49).
What are the key properties of 3,4,5-trihydroxy-6-(3-icosanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-(3-icosanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid has a molecular weight of 759.07 g/mol, XLogP of 8.70, 36 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-(3-icosanoyloxy-2-tridecanoyloxypropoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 138211085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).