[(2S)-1-[(E)-hexadec-7-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] (E)-tetracos-15-enoate

C55H100O15 — CID 134741815

About [(2S)-1-[(E)-hexadec-7-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] (E)-tetracos-15-enoate

[(2S)-1-[(E)-hexadec-7-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] (E)-tetracos-15-enoate (PubChem CID 134741815) has the molecular formula C55H100O15 and a molecular weight of 1001.39 g/mol. Its IUPAC name is [(2S)-1-[(E)-hexadec-7-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] (E)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[(E)-hexadec-7-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] (E)-tetracos-15-enoate
• PubChem CID: 134741815
• Molecular Formula: C55H100O15
• Molecular Weight: 1001.39 g/mol
• Exact Mass: 1000.71
• IUPAC Name: [(2S)-1-[(E)-hexadec-7-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] (E)-tetracos-15-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C/CCCCCCCC)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/C55H100O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-47(58)68-43(40-65-46(57)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)41-66-54-53(64)51(62)49(60)45(70-54)42-67-55-52(63)50(61)48(59)44(39-56)69-55/h17-18,25,27,43-45,48-56,59-64H,3-16,19-24,26,28-42H2,1-2H3/b18-17+,27-25+/t43-,44+,45+,48-,49-,50?,51?,52?,53?,54+,55+/m1/s1
• InChIKey: JPKVXJFEBYGOKP-KDAGVHLBSA-N
• XLogP: 8.72
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 44
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1001.39
LogP ≤ 5	8.72
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)-hexadec-7-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] (E)-tetracos-15-enoate?

The IUPAC name of [(2S)-1-[(E)-hexadec-7-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] (E)-tetracos-15-enoate (CID 134741815) is [(2S)-1-[(E)-hexadec-7-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] (E)-tetracos-15-enoate.

What is the SMILES notation for [(2S)-1-[(E)-hexadec-7-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] (E)-tetracos-15-enoate?

The canonical SMILES for [(2S)-1-[(E)-hexadec-7-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] (E)-tetracos-15-enoate is CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C/CCCCCCCC)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-[(E)-hexadec-7-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] (E)-tetracos-15-enoate?

The InChIKey is JPKVXJFEBYGOKP-KDAGVHLBSA-N. The full InChI is InChI=1S/C55H100O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-47(58)68-43(40-65-46(57)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)41-66-54-53(64)51(62)49(60)45(70-54)42-67-55-52(63)50(61)48(59)44(39-56)69-55/h17-18,25,27,43-45,48-56,59-64H,3-16,19-24,26,28-42H2,1-2H3/b18-17+,27-25+/t43-,44+,45+,48-,49-,50?,51?,52?,53?,54+,55+/m1/s1.

What are the key properties of [(2S)-1-[(E)-hexadec-7-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] (E)-tetracos-15-enoate?

[(2S)-1-[(E)-hexadec-7-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] (E)-tetracos-15-enoate has a molecular weight of 1001.39 g/mol, XLogP of 8.72, 44 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(E)-hexadec-7-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] (E)-tetracos-15-enoate is sourced from PubChem (CID 134741815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).