[(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]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] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

C53H84O15 — CID 134751264

About [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]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] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

[(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]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] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 134751264) has the molecular formula C53H84O15 and a molecular weight of 961.24 g/mol. Its IUPAC name is [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]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] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]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] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 134751264
• Molecular Formula: C53H84O15
• Molecular Weight: 961.24 g/mol
• Exact Mass: 960.58
• IUPAC Name: [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]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] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=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)CCCCCCC/C=C/C/C=C/C/C=C/CC
• InChI: InChI=1S/C53H84O15/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-44(55)63-38-41(66-45(56)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)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/h5-8,11-14,17-19,21-23,27,29,41-43,46-54,57-62H,3-4,9-10,15-16,20,24-26,28,30-40H2,1-2H3/b7-5+,8-6+,13-11+,14-12+,19-17+,21-18+,23-22+,29-27+/t41-,42+,43+,46-,47-,48?,49?,50?,51?,52+,53+/m0/s1
• InChIKey: MYBGEQMMRDKBSK-UYKCBGRKSA-N
• XLogP: 6.59
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	961.24
LogP ≤ 5	6.59
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 [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]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] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]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] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (CID 134751264) is [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]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] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]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] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]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] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=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)CCCCCCC/C=C/C/C=C/C/C=C/CC.

What is the InChIKey of [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]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] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is MYBGEQMMRDKBSK-UYKCBGRKSA-N. The full InChI is InChI=1S/C53H84O15/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-44(55)63-38-41(66-45(56)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)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/h5-8,11-14,17-19,21-23,27,29,41-43,46-54,57-62H,3-4,9-10,15-16,20,24-26,28,30-40H2,1-2H3/b7-5+,8-6+,13-11+,14-12+,19-17+,21-18+,23-22+,29-27+/t41-,42+,43+,46-,47-,48?,49?,50?,51?,52+,53+/m0/s1.

What are the key properties of [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]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] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

[(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]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] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 961.24 g/mol, XLogP of 6.59, 36 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]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] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 134751264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).