[(2S)-2-tridecanoyloxy-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] (9E,12E,15E)-octadeca-9,12,15-trienoate

C46H80O15 — CID 134776089

About [(2S)-2-tridecanoyloxy-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] (9E,12E,15E)-octadeca-9,12,15-trienoate

[(2S)-2-tridecanoyloxy-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] (9E,12E,15E)-octadeca-9,12,15-trienoate (PubChem CID 134776089) has the molecular formula C46H80O15 and a molecular weight of 873.13 g/mol. Its IUPAC name is [(2S)-2-tridecanoyloxy-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] (9E,12E,15E)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [(2S)-2-tridecanoyloxy-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] (9E,12E,15E)-octadeca-9,12,15-trienoate
• PubChem CID: 134776089
• Molecular Formula: C46H80O15
• Molecular Weight: 873.13 g/mol
• Exact Mass: 872.55
• IUPAC Name: [(2S)-2-tridecanoyloxy-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] (9E,12E,15E)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C/C/C=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)CCCCCCCCCCCC
• InChI: InChI=1S/C46H80O15/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-37(48)56-31-34(59-38(49)29-27-25-23-20-14-12-10-8-6-4-2)32-57-45-44(55)42(53)40(51)36(61-45)33-58-46-43(54)41(52)39(50)35(30-47)60-46/h5,7,11,13,16-17,34-36,39-47,50-55H,3-4,6,8-10,12,14-15,18-33H2,1-2H3/b7-5+,13-11+,17-16+/t34-,35-,36-,39+,40+,41?,42?,43?,44?,45-,46-/m1/s1
• InChIKey: WKDKWYUINSNJFP-UWIAYMDNSA-N
• XLogP: 4.98
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.13
LogP ≤ 5	4.98
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)-2-tridecanoyloxy-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] (9E,12E,15E)-octadeca-9,12,15-trienoate?

The IUPAC name of [(2S)-2-tridecanoyloxy-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] (9E,12E,15E)-octadeca-9,12,15-trienoate (CID 134776089) is [(2S)-2-tridecanoyloxy-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] (9E,12E,15E)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [(2S)-2-tridecanoyloxy-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] (9E,12E,15E)-octadeca-9,12,15-trienoate?

The canonical SMILES for [(2S)-2-tridecanoyloxy-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] (9E,12E,15E)-octadeca-9,12,15-trienoate is CC/C=C/C/C=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)CCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-tridecanoyloxy-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] (9E,12E,15E)-octadeca-9,12,15-trienoate?

The InChIKey is WKDKWYUINSNJFP-UWIAYMDNSA-N. The full InChI is InChI=1S/C46H80O15/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-37(48)56-31-34(59-38(49)29-27-25-23-20-14-12-10-8-6-4-2)32-57-45-44(55)42(53)40(51)36(61-45)33-58-46-43(54)41(52)39(50)35(30-47)60-46/h5,7,11,13,16-17,34-36,39-47,50-55H,3-4,6,8-10,12,14-15,18-33H2,1-2H3/b7-5+,13-11+,17-16+/t34-,35-,36-,39+,40+,41?,42?,43?,44?,45-,46-/m1/s1.

What are the key properties of [(2S)-2-tridecanoyloxy-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] (9E,12E,15E)-octadeca-9,12,15-trienoate?

[(2S)-2-tridecanoyloxy-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] (9E,12E,15E)-octadeca-9,12,15-trienoate has a molecular weight of 873.13 g/mol, XLogP of 4.98, 34 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-tridecanoyloxy-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] (9E,12E,15E)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 134776089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).