(E)-13-[1-[(3Z,12Z,15Z,17E,22E)-20-[cyclopropylidene(hydroxy)methyl]-19-ethyl-22-hydroxypentacosa-3,12,15,17,22-pentaen-4-yl]oxypentan-3-yloxy]-3-[(Z)-1-hydroxybut-1-enyl]-4-octyl-13-oxotridec-5-enoic acid

C61H102O8 — CID 176945761

About (E)-13-[1-[(3Z,12Z,15Z,17E,22E)-20-[cyclopropylidene(hydroxy)methyl]-19-ethyl-22-hydroxypentacosa-3,12,15,17,22-pentaen-4-yl]oxypentan-3-yloxy]-3-[(Z)-1-hydroxybut-1-enyl]-4-octyl-13-oxotridec-5-enoic acid

(E)-13-[1-[(3Z,12Z,15Z,17E,22E)-20-[cyclopropylidene(hydroxy)methyl]-19-ethyl-22-hydroxypentacosa-3,12,15,17,22-pentaen-4-yl]oxypentan-3-yloxy]-3-[(Z)-1-hydroxybut-1-enyl]-4-octyl-13-oxotridec-5-enoic acid (PubChem CID 176945761) has the molecular formula C61H102O8 and a molecular weight of 963.48 g/mol. Its IUPAC name is (E)-13-[1-[(3Z,12Z,15Z,17E,22E)-20-[cyclopropylidene(hydroxy)methyl]-19-ethyl-22-hydroxypentacosa-3,12,15,17,22-pentaen-4-yl]oxypentan-3-yloxy]-3-[(Z)-1-hydroxybut-1-enyl]-4-octyl-13-oxotridec-5-enoic acid.

Molecular Properties

• Compound Name: (E)-13-[1-[(3Z,12Z,15Z,17E,22E)-20-[cyclopropylidene(hydroxy)methyl]-19-ethyl-22-hydroxypentacosa-3,12,15,17,22-pentaen-4-yl]oxypentan-3-yloxy]-3-[(Z)-1-hydroxybut-1-enyl]-4-octyl-13-oxotridec-5-enoic acid
• PubChem CID: 176945761
• Molecular Formula: C61H102O8
• Molecular Weight: 963.48 g/mol
• Exact Mass: 962.76
• IUPAC Name: (E)-13-[1-[(3Z,12Z,15Z,17E,22E)-20-[cyclopropylidene(hydroxy)methyl]-19-ethyl-22-hydroxypentacosa-3,12,15,17,22-pentaen-4-yl]oxypentan-3-yloxy]-3-[(Z)-1-hydroxybut-1-enyl]-4-octyl-13-oxotridec-5-enoic acid
• SMILES: CC/C=C(/CCCCCCC/C=C\C/C=C\C=C\C(CC)C(C/C(O)=C\CC)C(O)=C1CC1)OCCC(CC)OC(=O)CCCCCC/C=C/C(CCCCCCCC)C(CC(=O)O)/C(O)=C/CC
• InChI: InChI=1S/C61H102O8/c1-7-13-14-15-26-32-40-51(56(49-59(64)65)58(63)38-10-4)41-33-28-24-25-30-35-43-60(66)69-54(12-6)46-47-68-55(37-9-3)42-34-29-23-21-19-17-16-18-20-22-27-31-39-50(11-5)57(48-53(62)36-8-2)61(67)52-44-45-52/h16,18,22,27,31,33,36-39,41,50-51,54,56-57,62-63,67H,7-15,17,19-21,23-26,28-30,32,34-35,40,42-49H2,1-6H3,(H,64,65)/b18-16-,27-22-,39-31+,41-33+,53-36+,55-37-,58-38-
• InChIKey: PEHVUZMEOVAZTD-ONCIXQCOSA-N
• XLogP: 18.49
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.48
LogP ≤ 5	18.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-13-[1-[(3Z,12Z,15Z,17E,22E)-20-[cyclopropylidene(hydroxy)methyl]-19-ethyl-22-hydroxypentacosa-3,12,15,17,22-pentaen-4-yl]oxypentan-3-yloxy]-3-[(Z)-1-hydroxybut-1-enyl]-4-octyl-13-oxotridec-5-enoic acid?

The IUPAC name of (E)-13-[1-[(3Z,12Z,15Z,17E,22E)-20-[cyclopropylidene(hydroxy)methyl]-19-ethyl-22-hydroxypentacosa-3,12,15,17,22-pentaen-4-yl]oxypentan-3-yloxy]-3-[(Z)-1-hydroxybut-1-enyl]-4-octyl-13-oxotridec-5-enoic acid (CID 176945761) is (E)-13-[1-[(3Z,12Z,15Z,17E,22E)-20-[cyclopropylidene(hydroxy)methyl]-19-ethyl-22-hydroxypentacosa-3,12,15,17,22-pentaen-4-yl]oxypentan-3-yloxy]-3-[(Z)-1-hydroxybut-1-enyl]-4-octyl-13-oxotridec-5-enoic acid.

What is the SMILES notation for (E)-13-[1-[(3Z,12Z,15Z,17E,22E)-20-[cyclopropylidene(hydroxy)methyl]-19-ethyl-22-hydroxypentacosa-3,12,15,17,22-pentaen-4-yl]oxypentan-3-yloxy]-3-[(Z)-1-hydroxybut-1-enyl]-4-octyl-13-oxotridec-5-enoic acid?

The canonical SMILES for (E)-13-[1-[(3Z,12Z,15Z,17E,22E)-20-[cyclopropylidene(hydroxy)methyl]-19-ethyl-22-hydroxypentacosa-3,12,15,17,22-pentaen-4-yl]oxypentan-3-yloxy]-3-[(Z)-1-hydroxybut-1-enyl]-4-octyl-13-oxotridec-5-enoic acid is CC/C=C(/CCCCCCC/C=C\C/C=C\C=C\C(CC)C(C/C(O)=C\CC)C(O)=C1CC1)OCCC(CC)OC(=O)CCCCCC/C=C/C(CCCCCCCC)C(CC(=O)O)/C(O)=C/CC.

What is the InChIKey of (E)-13-[1-[(3Z,12Z,15Z,17E,22E)-20-[cyclopropylidene(hydroxy)methyl]-19-ethyl-22-hydroxypentacosa-3,12,15,17,22-pentaen-4-yl]oxypentan-3-yloxy]-3-[(Z)-1-hydroxybut-1-enyl]-4-octyl-13-oxotridec-5-enoic acid?

The InChIKey is PEHVUZMEOVAZTD-ONCIXQCOSA-N. The full InChI is InChI=1S/C61H102O8/c1-7-13-14-15-26-32-40-51(56(49-59(64)65)58(63)38-10-4)41-33-28-24-25-30-35-43-60(66)69-54(12-6)46-47-68-55(37-9-3)42-34-29-23-21-19-17-16-18-20-22-27-31-39-50(11-5)57(48-53(62)36-8-2)61(67)52-44-45-52/h16,18,22,27,31,33,36-39,41,50-51,54,56-57,62-63,67H,7-15,17,19-21,23-26,28-30,32,34-35,40,42-49H2,1-6H3,(H,64,65)/b18-16-,27-22-,39-31+,41-33+,53-36+,55-37-,58-38-.

What are the key properties of (E)-13-[1-[(3Z,12Z,15Z,17E,22E)-20-[cyclopropylidene(hydroxy)methyl]-19-ethyl-22-hydroxypentacosa-3,12,15,17,22-pentaen-4-yl]oxypentan-3-yloxy]-3-[(Z)-1-hydroxybut-1-enyl]-4-octyl-13-oxotridec-5-enoic acid?

(E)-13-[1-[(3Z,12Z,15Z,17E,22E)-20-[cyclopropylidene(hydroxy)methyl]-19-ethyl-22-hydroxypentacosa-3,12,15,17,22-pentaen-4-yl]oxypentan-3-yloxy]-3-[(Z)-1-hydroxybut-1-enyl]-4-octyl-13-oxotridec-5-enoic acid has a molecular weight of 963.48 g/mol, XLogP of 18.49, 45 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-13-[1-[(3Z,12Z,15Z,17E,22E)-20-[cyclopropylidene(hydroxy)methyl]-19-ethyl-22-hydroxypentacosa-3,12,15,17,22-pentaen-4-yl]oxypentan-3-yloxy]-3-[(Z)-1-hydroxybut-1-enyl]-4-octyl-13-oxotridec-5-enoic acid is sourced from PubChem (CID 176945761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).