[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]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)-icosa-5,8-dienoate

C52H90O15 — CID 134750507

About [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]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)-icosa-5,8-dienoate

[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]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)-icosa-5,8-dienoate (PubChem CID 134750507) has the molecular formula C52H90O15 and a molecular weight of 955.28 g/mol. Its IUPAC name is [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]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)-icosa-5,8-dienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]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)-icosa-5,8-dienoate
• PubChem CID: 134750507
• Molecular Formula: C52H90O15
• Molecular Weight: 955.28 g/mol
• Exact Mass: 954.63
• IUPAC Name: [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]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)-icosa-5,8-dienoate
• SMILES: CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC)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
• InChI: InChI=1S/C52H90O15/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-43(54)62-37-40(65-44(55)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2)38-63-51-50(61)48(59)46(57)42(67-51)39-64-52-49(60)47(58)45(56)41(36-53)66-52/h10,12,16,18,21,23,26,28,40-42,45-53,56-61H,3-9,11,13-15,17,19-20,22,24-25,27,29-39H2,1-2H3/b12-10+,18-16+,23-21+,28-26+/t40-,41+,42+,45-,46-,47?,48?,49?,50?,51+,52+/m0/s1
• InChIKey: MROVWSNKEXQUPY-GTNISTNOSA-N
• XLogP: 7.10
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	955.28
LogP ≤ 5	7.10
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)-heptadeca-9,12-dienoyl]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)-icosa-5,8-dienoate?

The IUPAC name of [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]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)-icosa-5,8-dienoate (CID 134750507) is [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]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)-icosa-5,8-dienoate.

What is the SMILES notation for [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]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)-icosa-5,8-dienoate?

The canonical SMILES for [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]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)-icosa-5,8-dienoate is CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC)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 [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]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)-icosa-5,8-dienoate?

The InChIKey is MROVWSNKEXQUPY-GTNISTNOSA-N. The full InChI is InChI=1S/C52H90O15/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-43(54)62-37-40(65-44(55)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2)38-63-51-50(61)48(59)46(57)42(67-51)39-64-52-49(60)47(58)45(56)41(36-53)66-52/h10,12,16,18,21,23,26,28,40-42,45-53,56-61H,3-9,11,13-15,17,19-20,22,24-25,27,29-39H2,1-2H3/b12-10+,18-16+,23-21+,28-26+/t40-,41+,42+,45-,46-,47?,48?,49?,50?,51+,52+/m0/s1.

What are the key properties of [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]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)-icosa-5,8-dienoate?

[(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]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)-icosa-5,8-dienoate has a molecular weight of 955.28 g/mol, XLogP of 7.10, 39 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(9E,12E)-heptadeca-9,12-dienoyl]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)-icosa-5,8-dienoate is sourced from PubChem (CID 134750507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).