[(2S)-1-nonadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

C56H96O15 — CID 134746339

About [(2S)-1-nonadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

[(2S)-1-nonadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate (PubChem CID 134746339) has the molecular formula C56H96O15 and a molecular weight of 1009.37 g/mol. Its IUPAC name is [(2S)-1-nonadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-1-nonadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
• PubChem CID: 134746339
• Molecular Formula: C56H96O15
• Molecular Weight: 1009.37 g/mol
• Exact Mass: 1008.67
• IUPAC Name: [(2S)-1-nonadecanoyloxy-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] (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)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)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/C56H96O15/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-48(59)69-44(41-66-47(58)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2)42-67-55-54(65)52(63)50(61)46(71-55)43-68-56-53(64)51(62)49(60)45(40-57)70-56/h11,13,17,19,22-23,27,29,33,35,44-46,49-57,60-65H,3-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43H2,1-2H3/b13-11+,19-17+,23-22+,29-27+,35-33+/t44-,45+,46+,49-,50-,51?,52?,53?,54?,55+,56+/m1/s1
• InChIKey: LFGXSRTZNUZCJR-NOXKPJERSA-N
• XLogP: 8.44
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 42
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1009.37
LogP ≤ 5	8.44
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-nonadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

The IUPAC name of [(2S)-1-nonadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate (CID 134746339) is [(2S)-1-nonadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [(2S)-1-nonadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

The canonical SMILES for [(2S)-1-nonadecanoyloxy-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] (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)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)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-nonadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

The InChIKey is LFGXSRTZNUZCJR-NOXKPJERSA-N. The full InChI is InChI=1S/C56H96O15/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-48(59)69-44(41-66-47(58)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2)42-67-55-54(65)52(63)50(61)46(71-55)43-68-56-53(64)51(62)49(60)45(40-57)70-56/h11,13,17,19,22-23,27,29,33,35,44-46,49-57,60-65H,3-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43H2,1-2H3/b13-11+,19-17+,23-22+,29-27+,35-33+/t44-,45+,46+,49-,50-,51?,52?,53?,54?,55+,56+/m1/s1.

What are the key properties of [(2S)-1-nonadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

[(2S)-1-nonadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate has a molecular weight of 1009.37 g/mol, XLogP of 8.44, 42 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-nonadecanoyloxy-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] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 134746339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).