[(2S)-1-pentadecanoyloxy-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] (E)-hexacos-5-enoate

C56H104O15 — CID 134779891

About [(2S)-1-pentadecanoyloxy-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] (E)-hexacos-5-enoate

[(2S)-1-pentadecanoyloxy-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] (E)-hexacos-5-enoate (PubChem CID 134779891) has the molecular formula C56H104O15 and a molecular weight of 1017.43 g/mol. Its IUPAC name is [(2S)-1-pentadecanoyloxy-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] (E)-hexacos-5-enoate.

Molecular Properties

• Compound Name: [(2S)-1-pentadecanoyloxy-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] (E)-hexacos-5-enoate
• PubChem CID: 134779891
• Molecular Formula: C56H104O15
• Molecular Weight: 1017.43 g/mol
• Exact Mass: 1016.74
• IUPAC Name: [(2S)-1-pentadecanoyloxy-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] (E)-hexacos-5-enoate
• SMILES: CCCCCCCCCCCCCCCCCCCC/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)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/C56H104O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-48(59)69-44(41-66-47(58)38-36-34-32-30-28-16-14-12-10-8-6-4-2)42-67-55-54(65)52(63)50(61)46(71-55)43-68-56-53(64)51(62)49(60)45(40-57)70-56/h31,33,44-46,49-57,60-65H,3-30,32,34-43H2,1-2H3/b33-31+/t44-,45+,46+,49-,50-,51?,52?,53?,54?,55+,56+/m1/s1
• InChIKey: XUJKNHPPXIPTGT-NGHLIRJKSA-N
• XLogP: 9.33
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 46
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1017.43
LogP ≤ 5	9.33
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-pentadecanoyloxy-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] (E)-hexacos-5-enoate?

The IUPAC name of [(2S)-1-pentadecanoyloxy-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] (E)-hexacos-5-enoate (CID 134779891) is [(2S)-1-pentadecanoyloxy-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] (E)-hexacos-5-enoate.

What is the SMILES notation for [(2S)-1-pentadecanoyloxy-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] (E)-hexacos-5-enoate?

The canonical SMILES for [(2S)-1-pentadecanoyloxy-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] (E)-hexacos-5-enoate is CCCCCCCCCCCCCCCCCCCC/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)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 [(2S)-1-pentadecanoyloxy-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] (E)-hexacos-5-enoate?

The InChIKey is XUJKNHPPXIPTGT-NGHLIRJKSA-N. The full InChI is InChI=1S/C56H104O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-48(59)69-44(41-66-47(58)38-36-34-32-30-28-16-14-12-10-8-6-4-2)42-67-55-54(65)52(63)50(61)46(71-55)43-68-56-53(64)51(62)49(60)45(40-57)70-56/h31,33,44-46,49-57,60-65H,3-30,32,34-43H2,1-2H3/b33-31+/t44-,45+,46+,49-,50-,51?,52?,53?,54?,55+,56+/m1/s1.

What are the key properties of [(2S)-1-pentadecanoyloxy-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] (E)-hexacos-5-enoate?

[(2S)-1-pentadecanoyloxy-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] (E)-hexacos-5-enoate has a molecular weight of 1017.43 g/mol, XLogP of 9.33, 46 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-pentadecanoyloxy-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] (E)-hexacos-5-enoate is sourced from PubChem (CID 134779891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).