[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] docosanoate

C55H98O15 — CID 138222913

About [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] docosanoate

[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] docosanoate (PubChem CID 138222913) has the molecular formula C55H98O15 and a molecular weight of 999.37 g/mol. Its IUPAC name is [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] docosanoate
• PubChem CID: 138222913
• Molecular Formula: C55H98O15
• Molecular Weight: 999.37 g/mol
• Exact Mass: 998.69
• IUPAC Name: [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] docosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C55H98O15/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-46(57)65-40-43(68-47(58)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2)41-66-54-53(64)51(62)49(60)45(70-54)42-67-55-52(63)50(61)48(59)44(39-56)69-55/h6,8,12,14,18,23,43-45,48-56,59-64H,3-5,7,9-11,13,15-17,19-22,24-42H2,1-2H3/b8-6-,14-12-,23-18-
• InChIKey: NUSGOLZZUNNLLL-RCFYAYCCSA-N
• XLogP: 8.49
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 43
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	999.37
LogP ≤ 5	8.49
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 [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] docosanoate?

The IUPAC name of [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] docosanoate (CID 138222913) is [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] docosanoate.

What is the SMILES notation for [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] docosanoate?

The canonical SMILES for [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] docosanoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] docosanoate?

The InChIKey is NUSGOLZZUNNLLL-RCFYAYCCSA-N. The full InChI is InChI=1S/C55H98O15/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-46(57)65-40-43(68-47(58)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2)41-66-54-53(64)51(62)49(60)45(70-54)42-67-55-52(63)50(61)48(59)44(39-56)69-55/h6,8,12,14,18,23,43-45,48-56,59-64H,3-5,7,9-11,13,15-17,19-22,24-42H2,1-2H3/b8-6-,14-12-,23-18-.

What are the key properties of [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] docosanoate?

[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] docosanoate has a molecular weight of 999.37 g/mol, XLogP of 8.49, 43 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] docosanoate is sourced from PubChem (CID 138222913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).