[(2S)-2-hexadecanoyloxy-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] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate

C49H84O15 — CID 134718829

About [(2S)-2-hexadecanoyloxy-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] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate

[(2S)-2-hexadecanoyloxy-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] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate (PubChem CID 134718829) has the molecular formula C49H84O15 and a molecular weight of 913.20 g/mol. Its IUPAC name is [(2S)-2-hexadecanoyloxy-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] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-2-hexadecanoyloxy-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] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate
• PubChem CID: 134718829
• Molecular Formula: C49H84O15
• Molecular Weight: 913.20 g/mol
• Exact Mass: 912.58
• IUPAC Name: [(2S)-2-hexadecanoyloxy-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] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=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)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H84O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h5,7,11,13,17-18,21,23,37-39,42-50,53-58H,3-4,6,8-10,12,14-16,19-20,22,24-36H2,1-2H3/b7-5+,13-11+,18-17+,23-21+/t37-,38-,39-,42+,43+,44?,45?,46?,47?,48-,49-/m1/s1
• InChIKey: ANRPCKJYDGLQHH-SVKSTKHYSA-N
• XLogP: 5.93
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	913.20
LogP ≤ 5	5.93
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 [(2S)-2-hexadecanoyloxy-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] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The IUPAC name of [(2S)-2-hexadecanoyloxy-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] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate (CID 134718829) is [(2S)-2-hexadecanoyloxy-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] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate.

What is the SMILES notation for [(2S)-2-hexadecanoyloxy-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] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The canonical SMILES for [(2S)-2-hexadecanoyloxy-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] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=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)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-hexadecanoyloxy-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] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

The InChIKey is ANRPCKJYDGLQHH-SVKSTKHYSA-N. The full InChI is InChI=1S/C49H84O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h5,7,11,13,17-18,21,23,37-39,42-50,53-58H,3-4,6,8-10,12,14-16,19-20,22,24-36H2,1-2H3/b7-5+,13-11+,18-17+,23-21+/t37-,38-,39-,42+,43+,44?,45?,46?,47?,48-,49-/m1/s1.

What are the key properties of [(2S)-2-hexadecanoyloxy-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] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate?

[(2S)-2-hexadecanoyloxy-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] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate has a molecular weight of 913.20 g/mol, XLogP of 5.93, 36 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hexadecanoyloxy-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] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 134718829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).