[(2S)-1-[(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]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate

C50H84O15 — CID 134758782

About [(2S)-1-[(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]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate

[(2S)-1-[(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]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate (PubChem CID 134758782) has the molecular formula C50H84O15 and a molecular weight of 925.21 g/mol. Its IUPAC name is [(2S)-1-[(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]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [(2S)-1-[(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]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate
• PubChem CID: 134758782
• Molecular Formula: C50H84O15
• Molecular Weight: 925.21 g/mol
• Exact Mass: 924.58
• IUPAC Name: [(2S)-1-[(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]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/C/C=C/CCCC)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/C50H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)63-38(35-60-41(52)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-61-49-48(59)46(57)44(55)40(65-49)37-62-50-47(58)45(56)43(54)39(34-51)64-50/h5,7,10-13,16-19,38-40,43-51,54-59H,3-4,6,8-9,14-15,20-37H2,1-2H3/b7-5+,12-10+,13-11+,18-16+,19-17+/t38-,39-,40-,43+,44+,45?,46?,47?,48?,49-,50-/m1/s1
• InChIKey: POUZVANPIHQRFF-LNUDNEBBSA-N
• XLogP: 6.09
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	925.21
LogP ≤ 5	6.09
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)-1-[(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]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

The IUPAC name of [(2S)-1-[(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]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate (CID 134758782) is [(2S)-1-[(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]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [(2S)-1-[(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]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

The canonical SMILES for [(2S)-1-[(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]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/C/C=C/CCCC)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 [(2S)-1-[(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]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

The InChIKey is POUZVANPIHQRFF-LNUDNEBBSA-N. The full InChI is InChI=1S/C50H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)63-38(35-60-41(52)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-61-49-48(59)46(57)44(55)40(65-49)37-62-50-47(58)45(56)43(54)39(34-51)64-50/h5,7,10-13,16-19,38-40,43-51,54-59H,3-4,6,8-9,14-15,20-37H2,1-2H3/b7-5+,12-10+,13-11+,18-16+,19-17+/t38-,39-,40-,43+,44+,45?,46?,47?,48?,49-,50-/m1/s1.

What are the key properties of [(2S)-1-[(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]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

[(2S)-1-[(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]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate has a molecular weight of 925.21 g/mol, XLogP of 6.09, 36 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(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]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 134758782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).