[(2S)-1-[(E)-tetradec-9-enoyl]oxy-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] (5E,8E)-icosa-5,8-dienoate

C49H86O15 — CID 134719017

About [(2S)-1-[(E)-tetradec-9-enoyl]oxy-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] (5E,8E)-icosa-5,8-dienoate

[(2S)-1-[(E)-tetradec-9-enoyl]oxy-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] (5E,8E)-icosa-5,8-dienoate (PubChem CID 134719017) has the molecular formula C49H86O15 and a molecular weight of 915.21 g/mol. Its IUPAC name is [(2S)-1-[(E)-tetradec-9-enoyl]oxy-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] (5E,8E)-icosa-5,8-dienoate.

Molecular Properties

• Compound Name: [(2S)-1-[(E)-tetradec-9-enoyl]oxy-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] (5E,8E)-icosa-5,8-dienoate
• PubChem CID: 134719017
• Molecular Formula: C49H86O15
• Molecular Weight: 915.21 g/mol
• Exact Mass: 914.60
• IUPAC Name: [(2S)-1-[(E)-tetradec-9-enoyl]oxy-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] (5E,8E)-icosa-5,8-dienoate
• SMILES: CCCC/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)CCC/C=C/C/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C49H86O15/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h10,12,19-20,24,26,37-39,42-50,53-58H,3-9,11,13-18,21-23,25,27-36H2,1-2H3/b12-10+,20-19+,26-24+/t37-,38+,39+,42-,43-,44?,45?,46?,47?,48+,49+/m1/s1
• InChIKey: APKBINXPEPGYCE-VJAVTYRCSA-N
• XLogP: 6.15
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	915.21
LogP ≤ 5	6.15
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-[(E)-tetradec-9-enoyl]oxy-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] (5E,8E)-icosa-5,8-dienoate?

The IUPAC name of [(2S)-1-[(E)-tetradec-9-enoyl]oxy-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] (5E,8E)-icosa-5,8-dienoate (CID 134719017) is [(2S)-1-[(E)-tetradec-9-enoyl]oxy-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] (5E,8E)-icosa-5,8-dienoate.

What is the SMILES notation for [(2S)-1-[(E)-tetradec-9-enoyl]oxy-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] (5E,8E)-icosa-5,8-dienoate?

The canonical SMILES for [(2S)-1-[(E)-tetradec-9-enoyl]oxy-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] (5E,8E)-icosa-5,8-dienoate is CCCC/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)CCC/C=C/C/C=C/CCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(E)-tetradec-9-enoyl]oxy-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] (5E,8E)-icosa-5,8-dienoate?

The InChIKey is APKBINXPEPGYCE-VJAVTYRCSA-N. The full InChI is InChI=1S/C49H86O15/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h10,12,19-20,24,26,37-39,42-50,53-58H,3-9,11,13-18,21-23,25,27-36H2,1-2H3/b12-10+,20-19+,26-24+/t37-,38+,39+,42-,43-,44?,45?,46?,47?,48+,49+/m1/s1.

What are the key properties of [(2S)-1-[(E)-tetradec-9-enoyl]oxy-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] (5E,8E)-icosa-5,8-dienoate?

[(2S)-1-[(E)-tetradec-9-enoyl]oxy-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] (5E,8E)-icosa-5,8-dienoate has a molecular weight of 915.21 g/mol, XLogP of 6.15, 37 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(E)-tetradec-9-enoyl]oxy-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] (5E,8E)-icosa-5,8-dienoate is sourced from PubChem (CID 134719017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).