[(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]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]oxypropan-2-yl] (E)-octadec-6-enoate

C51H90O15 — CID 134718395

About [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]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]oxypropan-2-yl] (E)-octadec-6-enoate

[(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]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]oxypropan-2-yl] (E)-octadec-6-enoate (PubChem CID 134718395) has the molecular formula C51H90O15 and a molecular weight of 943.27 g/mol. Its IUPAC name is [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]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]oxypropan-2-yl] (E)-octadec-6-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]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]oxypropan-2-yl] (E)-octadec-6-enoate
• PubChem CID: 134718395
• Molecular Formula: C51H90O15
• Molecular Weight: 943.27 g/mol
• Exact Mass: 942.63
• IUPAC Name: [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]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]oxypropan-2-yl] (E)-octadec-6-enoate
• SMILES: CCCCCC/C=C/C=C/CCCCCCCC(=O)OC[C@H](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)OC(=O)CCCC/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C51H90O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)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/h13,15,17,19,24,26,39-41,44-52,55-60H,3-12,14,16,18,20-23,25,27-38H2,1-2H3/b15-13+,19-17+,26-24+/t39-,40-,41-,44+,45+,46?,47?,48?,49?,50-,51-/m1/s1
• InChIKey: AJMZAZXDBZYUAM-QNTNTKSCSA-N
• XLogP: 6.93
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	943.27
LogP ≤ 5	6.93
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]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]oxypropan-2-yl] (E)-octadec-6-enoate?

The IUPAC name of [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]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]oxypropan-2-yl] (E)-octadec-6-enoate (CID 134718395) is [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]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]oxypropan-2-yl] (E)-octadec-6-enoate.

What is the SMILES notation for [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]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]oxypropan-2-yl] (E)-octadec-6-enoate?

The canonical SMILES for [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]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]oxypropan-2-yl] (E)-octadec-6-enoate is CCCCCC/C=C/C=C/CCCCCCCC(=O)OC[C@H](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)OC(=O)CCCC/C=C/CCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]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]oxypropan-2-yl] (E)-octadec-6-enoate?

The InChIKey is AJMZAZXDBZYUAM-QNTNTKSCSA-N. The full InChI is InChI=1S/C51H90O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)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/h13,15,17,19,24,26,39-41,44-52,55-60H,3-12,14,16,18,20-23,25,27-38H2,1-2H3/b15-13+,19-17+,26-24+/t39-,40-,41-,44+,45+,46?,47?,48?,49?,50-,51-/m1/s1.

What are the key properties of [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]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]oxypropan-2-yl] (E)-octadec-6-enoate?

[(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]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]oxypropan-2-yl] (E)-octadec-6-enoate has a molecular weight of 943.27 g/mol, XLogP of 6.93, 39 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(9E,11E)-octadeca-9,11-dienoyl]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]oxypropan-2-yl] (E)-octadec-6-enoate is sourced from PubChem (CID 134718395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).