[1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate

C40H76O10 — CID 133017729

IUPAC[1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C40H76O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-36(43)49-33(32-48-40-39(46)38(45)37(44)34(30-41)50-40)31-47-35(42)28-26-24-22-20-18-14-12-10-8-6-4-2/h33-34,37-41,44-46H,3-32H2,1-2H3
InChIKeyRZFKHMBIXLDUTL-UHFFFAOYSA-N
MW717.04 g/mol
LogP7.83
Rot. Bonds34

About [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate

[1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate (PubChem CID 133017729) has the molecular formula C40H76O10 and a molecular weight of 717.04 g/mol. Its IUPAC name is [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate.

Molecular Properties

Compound Name[1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate
PubChem CID133017729
Molecular FormulaC40H76O10
Molecular Weight717.04 g/mol
Exact Mass716.54
IUPAC Name[1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C40H76O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-36(43)49-33(32-48-40-39(46)38(45)37(44)34(30-41)50-40)31-47-35(42)28-26-24-22-20-18-14-12-10-8-6-4-2/h33-34,37-41,44-46H,3-32H2,1-2H3
InChIKeyRZFKHMBIXLDUTL-UHFFFAOYSA-N
XLogP7.83
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.04
LogP ≤ 57.83
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

[(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-undecanoyloxypropyl] hexadecanoate
CID 155488006
[1-hexanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate
CID 138179413
[1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate
CID 133019260
[(2S)-2-octanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate
CID 134163613
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] pentadecanoate
CID 134722332
[(2S)-2-decanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] undecanoate
CID 155817576
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] pentacosanoate
CID 134729880
[(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate
CID 134760261
[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadecanoate
CID 10033158
[(2R)-2-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate
CID 134771957
[(2R)-2-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate
CID 134732588
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] docosanoate
CID 134781065

Frequently Asked Questions

What is the IUPAC name of [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate?
The IUPAC name of [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate (CID 133017729) is [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate.
What is the SMILES notation for [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate?
The canonical SMILES for [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate?
The InChIKey is RZFKHMBIXLDUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H76O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-36(43)49-33(32-48-40-39(46)38(45)37(44)34(30-41)50-40)31-47-35(42)28-26-24-22-20-18-14-12-10-8-6-4-2/h33-34,37-41,44-46H,3-32H2,1-2H3.
What are the key properties of [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate?
[1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate has a molecular weight of 717.04 g/mol, XLogP of 7.83, 34 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate is sourced from PubChem (CID 133017729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).