4-piperidin-1-ylbutyl (E)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate

C47H63NO8 — CID 132561240

About 4-piperidin-1-ylbutyl (E)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate

4-piperidin-1-ylbutyl (E)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate (PubChem CID 132561240) has the molecular formula C47H63NO8 and a molecular weight of 770.02 g/mol. Its IUPAC name is 4-piperidin-1-ylbutyl (E)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: 4-piperidin-1-ylbutyl (E)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate
• PubChem CID: 132561240
• Molecular Formula: C47H63NO8
• Molecular Weight: 770.02 g/mol
• Exact Mass: 769.46
• IUPAC Name: 4-piperidin-1-ylbutyl (E)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate
• SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=CC3CC4C(C)(C)OC(C/C=C(\C)C(=O)OCCCCN5CCCCC5)(C3=O)C14O2
• InChI: InChI=1S/C47H63NO8/c1-29(2)15-14-16-31(5)18-20-34-39(49)35(19-17-30(3)4)42-38(40(34)50)41(51)36-27-33-28-37-45(7,8)56-46(43(33)52,47(36,37)55-42)22-21-32(6)44(53)54-26-13-12-25-48-23-10-9-11-24-48/h15,17-18,21,27,33,37,49-50H,9-14,16,19-20,22-26,28H2,1-8H3/b31-18+,32-21+
• InChIKey: GCFNHHWFJNZOID-CJWFRBAMSA-N
• XLogP: 8.99
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.02
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-ylbutyl (E)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate?

The IUPAC name of 4-piperidin-1-ylbutyl (E)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate (CID 132561240) is 4-piperidin-1-ylbutyl (E)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate.

What is the SMILES notation for 4-piperidin-1-ylbutyl (E)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate?

The canonical SMILES for 4-piperidin-1-ylbutyl (E)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate is CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=CC3CC4C(C)(C)OC(C/C=C(\C)C(=O)OCCCCN5CCCCC5)(C3=O)C14O2.

What is the InChIKey of 4-piperidin-1-ylbutyl (E)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate?

The InChIKey is GCFNHHWFJNZOID-CJWFRBAMSA-N. The full InChI is InChI=1S/C47H63NO8/c1-29(2)15-14-16-31(5)18-20-34-39(49)35(19-17-30(3)4)42-38(40(34)50)41(51)36-27-33-28-37-45(7,8)56-46(43(33)52,47(36,37)55-42)22-21-32(6)44(53)54-26-13-12-25-48-23-10-9-11-24-48/h15,17-18,21,27,33,37,49-50H,9-14,16,19-20,22-26,28H2,1-8H3/b31-18+,32-21+.

What are the key properties of 4-piperidin-1-ylbutyl (E)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate?

4-piperidin-1-ylbutyl (E)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate has a molecular weight of 770.02 g/mol, XLogP of 8.99, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-piperidin-1-ylbutyl (E)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 132561240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).