[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] tricosanoate

C58H104O15 — CID 134720954

About [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] tricosanoate

[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] tricosanoate (PubChem CID 134720954) has the molecular formula C58H104O15 and a molecular weight of 1041.45 g/mol. Its IUPAC name is [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] tricosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] tricosanoate
• PubChem CID: 134720954
• Molecular Formula: C58H104O15
• Molecular Weight: 1041.45 g/mol
• Exact Mass: 1040.74
• IUPAC Name: [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] tricosanoate
• SMILES: CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)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/C58H104O15/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-40-49(60)68-43-46(71-50(61)41-39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2)44-69-57-56(67)54(65)52(63)48(73-57)45-70-58-55(66)53(64)51(62)47(42-59)72-58/h18,20,27,29,33,35,46-48,51-59,62-67H,3-17,19,21-26,28,30-32,34,36-45H2,1-2H3/b20-18+,29-27+,35-33+/t46-,47+,48+,51-,52-,53?,54?,55?,56?,57+,58+/m0/s1
• InChIKey: BHGTXMPZIPQMKI-OMEVMXEJSA-N
• XLogP: 9.66
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 46
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1041.45
LogP ≤ 5	9.66
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-[(5E,8E,11E)-icosa-5,8,11-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] tricosanoate?

The IUPAC name of [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] tricosanoate (CID 134720954) is [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] tricosanoate.

What is the SMILES notation for [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] tricosanoate?

The canonical SMILES for [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] tricosanoate is CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)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-[(5E,8E,11E)-icosa-5,8,11-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] tricosanoate?

The InChIKey is BHGTXMPZIPQMKI-OMEVMXEJSA-N. The full InChI is InChI=1S/C58H104O15/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-40-49(60)68-43-46(71-50(61)41-39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2)44-69-57-56(67)54(65)52(63)48(73-57)45-70-58-55(66)53(64)51(62)47(42-59)72-58/h18,20,27,29,33,35,46-48,51-59,62-67H,3-17,19,21-26,28,30-32,34,36-45H2,1-2H3/b20-18+,29-27+,35-33+/t46-,47+,48+,51-,52-,53?,54?,55?,56?,57+,58+/m0/s1.

What are the key properties of [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] tricosanoate?

[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] tricosanoate has a molecular weight of 1041.45 g/mol, XLogP of 9.66, 46 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-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] tricosanoate is sourced from PubChem (CID 134720954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).