[(2S)-1-[(E)-hexadec-7-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,14E)-icosa-5,8,11,14-tetraenoate

C51H86O15 — CID 134756938

About [(2S)-1-[(E)-hexadec-7-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,14E)-icosa-5,8,11,14-tetraenoate

[(2S)-1-[(E)-hexadec-7-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,14E)-icosa-5,8,11,14-tetraenoate (PubChem CID 134756938) has the molecular formula C51H86O15 and a molecular weight of 939.23 g/mol. Its IUPAC name is [(2S)-1-[(E)-hexadec-7-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,14E)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-1-[(E)-hexadec-7-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,14E)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 134756938
• Molecular Formula: C51H86O15
• Molecular Weight: 939.23 g/mol
• Exact Mass: 938.60
• IUPAC Name: [(2S)-1-[(E)-hexadec-7-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,14E)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCC/C=C/CCCCCCCC)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/C51H86O15/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-43(54)64-39(36-61-42(53)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h11,13,17-18,20-23,26,28,39-41,44-52,55-60H,3-10,12,14-16,19,24-25,27,29-38H2,1-2H3/b13-11+,18-17+,22-20+,23-21+,28-26+/t39-,40+,41+,44-,45-,46?,47?,48?,49?,50+,51+/m1/s1
• InChIKey: OYMPFAKBBYNWTH-LCWSRCHNSA-N
• XLogP: 6.49
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	939.23
LogP ≤ 5	6.49
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)-hexadec-7-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,14E)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2S)-1-[(E)-hexadec-7-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,14E)-icosa-5,8,11,14-tetraenoate (CID 134756938) is [(2S)-1-[(E)-hexadec-7-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,14E)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2S)-1-[(E)-hexadec-7-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,14E)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2S)-1-[(E)-hexadec-7-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,14E)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCC/C=C/CCCCCCCC)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-[(E)-hexadec-7-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,14E)-icosa-5,8,11,14-tetraenoate?

The InChIKey is OYMPFAKBBYNWTH-LCWSRCHNSA-N. The full InChI is InChI=1S/C51H86O15/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-43(54)64-39(36-61-42(53)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h11,13,17-18,20-23,26,28,39-41,44-52,55-60H,3-10,12,14-16,19,24-25,27,29-38H2,1-2H3/b13-11+,18-17+,22-20+,23-21+,28-26+/t39-,40+,41+,44-,45-,46?,47?,48?,49?,50+,51+/m1/s1.

What are the key properties of [(2S)-1-[(E)-hexadec-7-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,14E)-icosa-5,8,11,14-tetraenoate?

[(2S)-1-[(E)-hexadec-7-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,14E)-icosa-5,8,11,14-tetraenoate has a molecular weight of 939.23 g/mol, XLogP of 6.49, 37 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(E)-hexadec-7-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,14E)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134756938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).