[(4Z,7Z,10Z,13Z,16Z,19Z)-henicosa-4,7,10,13,16,19-hexaenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(3S)-3-acetyloxydecyl]cyclopentyl]hept-5-enoate

C49H76O8 — CID 134215474

About [(4Z,7Z,10Z,13Z,16Z,19Z)-henicosa-4,7,10,13,16,19-hexaenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(3S)-3-acetyloxydecyl]cyclopentyl]hept-5-enoate

[(4Z,7Z,10Z,13Z,16Z,19Z)-henicosa-4,7,10,13,16,19-hexaenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(3S)-3-acetyloxydecyl]cyclopentyl]hept-5-enoate (PubChem CID 134215474) has the molecular formula C49H76O8 and a molecular weight of 793.14 g/mol. Its IUPAC name is [(4Z,7Z,10Z,13Z,16Z,19Z)-henicosa-4,7,10,13,16,19-hexaenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(3S)-3-acetyloxydecyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: [(4Z,7Z,10Z,13Z,16Z,19Z)-henicosa-4,7,10,13,16,19-hexaenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(3S)-3-acetyloxydecyl]cyclopentyl]hept-5-enoate
• PubChem CID: 134215474
• Molecular Formula: C49H76O8
• Molecular Weight: 793.14 g/mol
• Exact Mass: 792.55
• IUPAC Name: [(4Z,7Z,10Z,13Z,16Z,19Z)-henicosa-4,7,10,13,16,19-hexaenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(3S)-3-acetyloxydecyl]cyclopentyl]hept-5-enoate
• SMILES: C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@H](CCCCCCC)OC(C)=O)[C@H](OC(C)=O)C[C@@H]1OC(C)=O
• InChI: InChI=1S/C49H76O8/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-33-39-54-49(53)36-32-28-27-31-35-45-46(48(57-43(5)52)40-47(45)56-42(4)51)38-37-44(55-41(3)50)34-30-26-11-9-7-2/h6,8,12-13,15-16,18-19,21-22,24-25,27,31,44-48H,7,9-11,14,17,20,23,26,28-30,32-40H2,1-5H3/b8-6-,13-12-,16-15-,19-18-,22-21-,25-24-,31-27-/t44-,45+,46+,47-,48+/m0/s1
• InChIKey: AXYXZTVCUJLVTM-WZLGKWNUSA-N
• XLogP: 12.31
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.14
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4Z,7Z,10Z,13Z,16Z,19Z)-henicosa-4,7,10,13,16,19-hexaenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(3S)-3-acetyloxydecyl]cyclopentyl]hept-5-enoate?

The IUPAC name of [(4Z,7Z,10Z,13Z,16Z,19Z)-henicosa-4,7,10,13,16,19-hexaenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(3S)-3-acetyloxydecyl]cyclopentyl]hept-5-enoate (CID 134215474) is [(4Z,7Z,10Z,13Z,16Z,19Z)-henicosa-4,7,10,13,16,19-hexaenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(3S)-3-acetyloxydecyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for [(4Z,7Z,10Z,13Z,16Z,19Z)-henicosa-4,7,10,13,16,19-hexaenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(3S)-3-acetyloxydecyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for [(4Z,7Z,10Z,13Z,16Z,19Z)-henicosa-4,7,10,13,16,19-hexaenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(3S)-3-acetyloxydecyl]cyclopentyl]hept-5-enoate is C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@H](CCCCCCC)OC(C)=O)[C@H](OC(C)=O)C[C@@H]1OC(C)=O.

What is the InChIKey of [(4Z,7Z,10Z,13Z,16Z,19Z)-henicosa-4,7,10,13,16,19-hexaenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(3S)-3-acetyloxydecyl]cyclopentyl]hept-5-enoate?

The InChIKey is AXYXZTVCUJLVTM-WZLGKWNUSA-N. The full InChI is InChI=1S/C49H76O8/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-33-39-54-49(53)36-32-28-27-31-35-45-46(48(57-43(5)52)40-47(45)56-42(4)51)38-37-44(55-41(3)50)34-30-26-11-9-7-2/h6,8,12-13,15-16,18-19,21-22,24-25,27,31,44-48H,7,9-11,14,17,20,23,26,28-30,32-40H2,1-5H3/b8-6-,13-12-,16-15-,19-18-,22-21-,25-24-,31-27-/t44-,45+,46+,47-,48+/m0/s1.

What are the key properties of [(4Z,7Z,10Z,13Z,16Z,19Z)-henicosa-4,7,10,13,16,19-hexaenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(3S)-3-acetyloxydecyl]cyclopentyl]hept-5-enoate?

[(4Z,7Z,10Z,13Z,16Z,19Z)-henicosa-4,7,10,13,16,19-hexaenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(3S)-3-acetyloxydecyl]cyclopentyl]hept-5-enoate has a molecular weight of 793.14 g/mol, XLogP of 12.31, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z,7Z,10Z,13Z,16Z,19Z)-henicosa-4,7,10,13,16,19-hexaenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[(3S)-3-acetyloxydecyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 134215474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).