[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate

C54H100O15 — CID 134736541

About [(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate

[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate (PubChem CID 134736541) has the molecular formula C54H100O15 and a molecular weight of 989.38 g/mol. Its IUPAC name is [(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate
• PubChem CID: 134736541
• Molecular Formula: C54H100O15
• Molecular Weight: 989.38 g/mol
• Exact Mass: 988.71
• IUPAC Name: [(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate
• SMILES: CCCCCC/C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)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/C54H100O15/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-45(56)64-39-42(67-46(57)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2)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/h14,16,42-44,47-55,58-63H,3-13,15,17-41H2,1-2H3/b16-14+/t42-,43+,44+,47-,48-,49?,50?,51?,52?,53+,54+/m0/s1
• InChIKey: HTQZUZZHKPPOAJ-FAQDBPAGSA-N
• XLogP: 8.55
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 44
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	989.38
LogP ≤ 5	8.55
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 [(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate?

The IUPAC name of [(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate (CID 134736541) is [(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate.

What is the SMILES notation for [(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate?

The canonical SMILES for [(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate is CCCCCC/C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)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 [(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate?

The InChIKey is HTQZUZZHKPPOAJ-FAQDBPAGSA-N. The full InChI is InChI=1S/C54H100O15/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-45(56)64-39-42(67-46(57)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2)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/h14,16,42-44,47-55,58-63H,3-13,15,17-41H2,1-2H3/b16-14+/t42-,43+,44+,47-,48-,49?,50?,51?,52?,53+,54+/m0/s1.

What are the key properties of [(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate?

[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate has a molecular weight of 989.38 g/mol, XLogP of 8.55, 44 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(E)-octadec-11-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate is sourced from PubChem (CID 134736541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).