[(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] (E)-docos-13-enoate

C54H96O15 — CID 134722435

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] (E)-docos-13-enoate

[(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] (E)-docos-13-enoate (PubChem CID 134722435) has the molecular formula C54H96O15 and a molecular weight of 985.35 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] (E)-docos-13-enoate.

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] (E)-docos-13-enoate
• PubChem CID: 134722435
• Molecular Formula: C54H96O15
• Molecular Weight: 985.35 g/mol
• Exact Mass: 984.67
• 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] (E)-docos-13-enoate
• SMILES: CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC)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/C54H96O15/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-45(56)64-39-42(67-46(57)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2)40-65-53-52(63)50(61)48(59)44(69-53)41-66-54-51(62)49(60)47(58)43(38-55)68-54/h10,12,16-19,42-44,47-55,58-63H,3-9,11,13-15,20-41H2,1-2H3/b12-10+,18-16+,19-17+/t42-,43+,44+,47-,48-,49?,50?,51?,52?,53+,54+/m0/s1
• InChIKey: BUNGOWBCKGKSOU-SMRMSMLOSA-N
• XLogP: 8.10
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 42
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	985.35
LogP ≤ 5	8.10
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] (E)-docos-13-enoate?

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] (E)-docos-13-enoate (CID 134722435) 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] (E)-docos-13-enoate.

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] (E)-docos-13-enoate?

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] (E)-docos-13-enoate is CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC)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] (E)-docos-13-enoate?

The InChIKey is BUNGOWBCKGKSOU-SMRMSMLOSA-N. The full InChI is InChI=1S/C54H96O15/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-45(56)64-39-42(67-46(57)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2)40-65-53-52(63)50(61)48(59)44(69-53)41-66-54-51(62)49(60)47(58)43(38-55)68-54/h10,12,16-19,42-44,47-55,58-63H,3-9,11,13-15,20-41H2,1-2H3/b12-10+,18-16+,19-17+/t42-,43+,44+,47-,48-,49?,50?,51?,52?,53+,54+/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] (E)-docos-13-enoate?

[(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] (E)-docos-13-enoate has a molecular weight of 985.35 g/mol, XLogP of 8.10, 42 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] (E)-docos-13-enoate is sourced from PubChem (CID 134722435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).