[(2R)-2-octadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

C55H94O15 — CID 134726930

About [(2R)-2-octadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

[(2R)-2-octadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate (PubChem CID 134726930) has the molecular formula C55H94O15 and a molecular weight of 995.34 g/mol. Its IUPAC name is [(2R)-2-octadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-2-octadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
• PubChem CID: 134726930
• Molecular Formula: C55H94O15
• Molecular Weight: 995.34 g/mol
• Exact Mass: 994.66
• IUPAC Name: [(2R)-2-octadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=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)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H94O15/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-46(57)65-40-43(68-47(58)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2)41-66-54-53(64)51(62)49(60)45(70-54)42-67-55-52(63)50(61)48(59)44(39-56)69-55/h11,13,17,19,21-22,25,27,31,33,43-45,48-56,59-64H,3-10,12,14-16,18,20,23-24,26,28-30,32,34-42H2,1-2H3/b13-11+,19-17+,22-21+,27-25+,33-31+/t43-,44+,45+,48-,49-,50?,51?,52?,53?,54+,55+/m0/s1
• InChIKey: DJRHZVSJOAKIKK-JZXABMCQSA-N
• XLogP: 8.05
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 41
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	995.34
LogP ≤ 5	8.05
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-octadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

The IUPAC name of [(2R)-2-octadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate (CID 134726930) is [(2R)-2-octadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [(2R)-2-octadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

The canonical SMILES for [(2R)-2-octadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=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)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-octadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

The InChIKey is DJRHZVSJOAKIKK-JZXABMCQSA-N. The full InChI is InChI=1S/C55H94O15/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-46(57)65-40-43(68-47(58)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2)41-66-54-53(64)51(62)49(60)45(70-54)42-67-55-52(63)50(61)48(59)44(39-56)69-55/h11,13,17,19,21-22,25,27,31,33,43-45,48-56,59-64H,3-10,12,14-16,18,20,23-24,26,28-30,32,34-42H2,1-2H3/b13-11+,19-17+,22-21+,27-25+,33-31+/t43-,44+,45+,48-,49-,50?,51?,52?,53?,54+,55+/m0/s1.

What are the key properties of [(2R)-2-octadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

[(2R)-2-octadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate has a molecular weight of 995.34 g/mol, XLogP of 8.05, 41 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-octadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 134726930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).