[(2S)-1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate

C50H86O15 — CID 134724660

About [(2S)-1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate

[(2S)-1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate (PubChem CID 134724660) has the molecular formula C50H86O15 and a molecular weight of 927.22 g/mol. Its IUPAC name is [(2S)-1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2S)-1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate
• PubChem CID: 134724660
• Molecular Formula: C50H86O15
• Molecular Weight: 927.22 g/mol
• Exact Mass: 926.60
• IUPAC Name: [(2S)-1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate
• SMILES: CCCCC/C=C/CCCCCCCC(=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)CCC/C=C/C/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C50H86O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-42(53)63-38(35-60-41(52)32-30-28-26-24-22-16-14-12-10-8-6-4-2)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/h12,14,17-18,20-21,25,27,38-40,43-51,54-59H,3-11,13,15-16,19,22-24,26,28-37H2,1-2H3/b14-12+,18-17+,21-20+,27-25+/t38-,39+,40+,43-,44-,45?,46?,47?,48?,49+,50+/m1/s1
• InChIKey: COWWKUXKBIKFSV-WJFURRRSSA-N
• XLogP: 6.32
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	927.22
LogP ≤ 5	6.32
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-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The IUPAC name of [(2S)-1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate (CID 134724660) is [(2S)-1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate.

What is the SMILES notation for [(2S)-1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The canonical SMILES for [(2S)-1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate is CCCCC/C=C/CCCCCCCC(=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)CCC/C=C/C/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [(2S)-1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The InChIKey is COWWKUXKBIKFSV-WJFURRRSSA-N. The full InChI is InChI=1S/C50H86O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-42(53)63-38(35-60-41(52)32-30-28-26-24-22-16-14-12-10-8-6-4-2)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/h12,14,17-18,20-21,25,27,38-40,43-51,54-59H,3-11,13,15-16,19,22-24,26,28-37H2,1-2H3/b14-12+,18-17+,21-20+,27-25+/t38-,39+,40+,43-,44-,45?,46?,47?,48?,49+,50+/m1/s1.

What are the key properties of [(2S)-1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

[(2S)-1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate has a molecular weight of 927.22 g/mol, XLogP of 6.32, 37 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(E)-pentadec-9-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate is sourced from PubChem (CID 134724660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).