[(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate

C56H102O15 — CID 134720953

About [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate

[(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate (PubChem CID 134720953) has the molecular formula C56H102O15 and a molecular weight of 1015.42 g/mol. Its IUPAC name is [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate
• PubChem CID: 134720953
• Molecular Formula: C56H102O15
• Molecular Weight: 1015.42 g/mol
• Exact Mass: 1014.72
• IUPAC Name: [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate
• SMILES: CCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](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)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H102O15/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-48(59)69-44(41-66-47(58)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)42-67-55-54(65)52(63)50(61)46(71-55)43-68-56-53(64)51(62)49(60)45(40-57)70-56/h10,12,16,18,44-46,49-57,60-65H,3-9,11,13-15,17,19-43H2,1-2H3/b12-10+,18-16+/t44-,45+,46+,49-,50-,51?,52?,53?,54?,55+,56+/m1/s1
• InChIKey: BHGSPHCLOTWTHY-BRXBARNQSA-N
• XLogP: 9.11
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 45
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1015.42
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate?

The IUPAC name of [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate (CID 134720953) is [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate.

What is the SMILES notation for [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate?

The canonical SMILES for [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate is CCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](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)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate?

The InChIKey is BHGSPHCLOTWTHY-BRXBARNQSA-N. The full InChI is InChI=1S/C56H102O15/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-48(59)69-44(41-66-47(58)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)42-67-55-54(65)52(63)50(61)46(71-55)43-68-56-53(64)51(62)49(60)45(40-57)70-56/h10,12,16,18,44-46,49-57,60-65H,3-9,11,13-15,17,19-43H2,1-2H3/b12-10+,18-16+/t44-,45+,46+,49-,50-,51?,52?,53?,54?,55+,56+/m1/s1.

What are the key properties of [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate?

[(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate has a molecular weight of 1015.42 g/mol, XLogP of 9.11, 45 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate is sourced from PubChem (CID 134720953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).