[(2S)-1-[(9E,11E)-octadeca-9,11-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] icosanoate

C53H96O15 — CID 134773396

About [(2S)-1-[(9E,11E)-octadeca-9,11-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] icosanoate

[(2S)-1-[(9E,11E)-octadeca-9,11-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] icosanoate (PubChem CID 134773396) has the molecular formula C53H96O15 and a molecular weight of 973.34 g/mol. Its IUPAC name is [(2S)-1-[(9E,11E)-octadeca-9,11-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] icosanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(9E,11E)-octadeca-9,11-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] icosanoate
• PubChem CID: 134773396
• Molecular Formula: C53H96O15
• Molecular Weight: 973.34 g/mol
• Exact Mass: 972.67
• IUPAC Name: [(2S)-1-[(9E,11E)-octadeca-9,11-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] icosanoate
• SMILES: CCCCCC/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)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H96O15/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-45(56)66-41(38-63-44(55)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)39-64-52-51(62)49(60)47(58)43(68-52)40-65-53-50(61)48(59)46(57)42(37-54)67-53/h14,16,18,21,41-43,46-54,57-62H,3-13,15,17,19-20,22-40H2,1-2H3/b16-14+,21-18+/t41-,42+,43+,46-,47-,48?,49?,50?,51?,52+,53+/m1/s1
• InChIKey: VKTPRQHALYRCGB-SHZBTYJDSA-N
• XLogP: 7.94
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 42
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	973.34
LogP ≤ 5	7.94
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(9E,11E)-octadeca-9,11-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] icosanoate?

The IUPAC name of [(2S)-1-[(9E,11E)-octadeca-9,11-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] icosanoate (CID 134773396) is [(2S)-1-[(9E,11E)-octadeca-9,11-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] icosanoate.

What is the SMILES notation for [(2S)-1-[(9E,11E)-octadeca-9,11-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] icosanoate?

The canonical SMILES for [(2S)-1-[(9E,11E)-octadeca-9,11-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] icosanoate is CCCCCC/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)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(9E,11E)-octadeca-9,11-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] icosanoate?

The InChIKey is VKTPRQHALYRCGB-SHZBTYJDSA-N. The full InChI is InChI=1S/C53H96O15/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-45(56)66-41(38-63-44(55)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)39-64-52-51(62)49(60)47(58)43(68-52)40-65-53-50(61)48(59)46(57)42(37-54)67-53/h14,16,18,21,41-43,46-54,57-62H,3-13,15,17,19-20,22-40H2,1-2H3/b16-14+,21-18+/t41-,42+,43+,46-,47-,48?,49?,50?,51?,52+,53+/m1/s1.

What are the key properties of [(2S)-1-[(9E,11E)-octadeca-9,11-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] icosanoate?

[(2S)-1-[(9E,11E)-octadeca-9,11-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] icosanoate has a molecular weight of 973.34 g/mol, XLogP of 7.94, 42 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(9E,11E)-octadeca-9,11-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] icosanoate is sourced from PubChem (CID 134773396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).