[1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C54H90O15 — CID 138201586

About [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

[1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 138201586) has the molecular formula C54H90O15 and a molecular weight of 979.30 g/mol. Its IUPAC name is [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

• Compound Name: [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• PubChem CID: 138201586
• Molecular Formula: C54H90O15
• Molecular Weight: 979.30 g/mol
• Exact Mass: 978.63
• IUPAC Name: [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C54H90O15/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-46(57)67-42(39-64-45(56)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)40-65-53-52(63)50(61)48(59)44(69-53)41-66-54-51(62)49(60)47(58)43(38-55)68-54/h5,7,10-13,16-19,21-22,42-44,47-55,58-63H,3-4,6,8-9,14-15,20,23-41H2,1-2H3/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-
• InChIKey: LGCYGEIYJFTFFG-NFYCTIBJSA-N
• XLogP: 7.43
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	979.30
LogP ≤ 5	7.43
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 [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The IUPAC name of [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 138201586) is [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

What is the SMILES notation for [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The canonical SMILES for [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The InChIKey is LGCYGEIYJFTFFG-NFYCTIBJSA-N. The full InChI is InChI=1S/C54H90O15/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-46(57)67-42(39-64-45(56)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)40-65-53-52(63)50(61)48(59)44(69-53)41-66-54-51(62)49(60)47(58)43(38-55)68-54/h5,7,10-13,16-19,21-22,42-44,47-55,58-63H,3-4,6,8-9,14-15,20,23-41H2,1-2H3/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-.

What are the key properties of [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

[1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate has a molecular weight of 979.30 g/mol, XLogP of 7.43, 39 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 138201586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).