[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate

C43H78O15 — CID 134736476

IUPAC[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate
SMILESCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O
InChIInChI=1S/C43H78O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-34(45)53-28-31(56-35(46)26-24-22-20-18-16-14-12-10-8-6-4-2)29-54-42-41(52)39(50)37(48)33(58-42)30-55-43-40(51)38(49)36(47)32(27-44)57-43/h10,12,31-33,36-44,47-52H,3-9,11,13-30H2,1-2H3/b12-10+/t31-,32-,33-,36+,37+,38?,39?,40?,41?,42-,43-/m1/s1
InChIKeyHSZKJOOIFLISAJ-CHXRABDNSA-N
MW835.08 g/mol
LogP4.26
Rot. Bonds33

About [(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate

[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate (PubChem CID 134736476) has the molecular formula C43H78O15 and a molecular weight of 835.08 g/mol. Its IUPAC name is [(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate.

Molecular Properties

Compound Name[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate
PubChem CID134736476
Molecular FormulaC43H78O15
Molecular Weight835.08 g/mol
Exact Mass834.53
IUPAC Name[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate
SMILESCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O
InChIInChI=1S/C43H78O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-34(45)53-28-31(56-35(46)26-24-22-20-18-16-14-12-10-8-6-4-2)29-54-42-41(52)39(50)37(48)33(58-42)30-55-43-40(51)38(49)36(47)32(27-44)57-43/h10,12,31-33,36-44,47-52H,3-9,11,13-30H2,1-2H3/b12-10+/t31-,32-,33-,36+,37+,38?,39?,40?,41?,42-,43-/m1/s1
InChIKeyHSZKJOOIFLISAJ-CHXRABDNSA-N
XLogP4.26
TPSA231.13 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.08
LogP ≤ 54.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate with MolForge

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Related Compounds

[(2R)-2-[(E)-octadec-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] pentacosanoate
CID 134766945
[(2R)-2-[(E)-octadec-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (E)-docos-13-enoate
CID 134784974
[1-[(Z)-tetradec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate
CID 138267172
[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] pentadecanoate
CID 134748467
[1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (Z)-henicos-11-enoate
CID 138185334
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (E)-octadec-6-enoate
CID 134730311
[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate
CID 134736541
[1-dodecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 138298870
[1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-hexadec-9-enoate
CID 138139882
[(2S)-1-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 10557725
[1-octadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-hexacos-15-enoate
CID 138196717
[1-octanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-icos-11-enoate
CID 138315992

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate?
The IUPAC name of [(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate (CID 134736476) is [(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate.
What is the SMILES notation for [(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate?
The canonical SMILES for [(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate is CCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O.
What is the InChIKey of [(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate?
The InChIKey is HSZKJOOIFLISAJ-CHXRABDNSA-N. The full InChI is InChI=1S/C43H78O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-34(45)53-28-31(56-35(46)26-24-22-20-18-16-14-12-10-8-6-4-2)29-54-42-41(52)39(50)37(48)33(58-42)30-55-43-40(51)38(49)36(47)32(27-44)57-43/h10,12,31-33,36-44,47-52H,3-9,11,13-30H2,1-2H3/b12-10+/t31-,32-,33-,36+,37+,38?,39?,40?,41?,42-,43-/m1/s1.
What are the key properties of [(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate?
[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate has a molecular weight of 835.08 g/mol, XLogP of 4.26, 33 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate is sourced from PubChem (CID 134736476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).