(6E,10E,12Z)-8-(3-aminopropoxy)-18-cyclopropyl-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C30H41N3O6 — CID 143835925

About (6E,10E,12Z)-8-(3-aminopropoxy)-18-cyclopropyl-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(6E,10E,12Z)-8-(3-aminopropoxy)-18-cyclopropyl-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 143835925) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is (6E,10E,12Z)-8-(3-aminopropoxy)-18-cyclopropyl-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

• Compound Name: (6E,10E,12Z)-8-(3-aminopropoxy)-18-cyclopropyl-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• PubChem CID: 143835925
• Molecular Formula: C30H41N3O6
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.30
• IUPAC Name: (6E,10E,12Z)-8-(3-aminopropoxy)-18-cyclopropyl-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• SMILES: NCCCOC1/C=C/CCOC(=O)c2c(cc(O)cc2C2CC2)CC(=N/OCC(=O)N2CCCCC2)/C=C/C1
• InChI: InChI=1S/C30H41N3O6/c31-13-7-17-37-26-9-2-5-16-38-30(36)29-23(19-25(34)20-27(29)22-11-12-22)18-24(8-6-10-26)32-39-21-28(35)33-14-3-1-4-15-33/h2,6,8-9,19-20,22,26,34H,1,3-5,7,10-18,21,31H2/b8-6+,9-2+,32-24+
• InChIKey: IVSBSVOODSWFLG-GEGLNRNKSA-N
• XLogP: 3.99
• TPSA: 123.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E,10E,12Z)-8-(3-aminopropoxy)-18-cyclopropyl-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The IUPAC name of (6E,10E,12Z)-8-(3-aminopropoxy)-18-cyclopropyl-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 143835925) is (6E,10E,12Z)-8-(3-aminopropoxy)-18-cyclopropyl-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

What is the SMILES notation for (6E,10E,12Z)-8-(3-aminopropoxy)-18-cyclopropyl-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The canonical SMILES for (6E,10E,12Z)-8-(3-aminopropoxy)-18-cyclopropyl-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is NCCCOC1/C=C/CCOC(=O)c2c(cc(O)cc2C2CC2)CC(=N/OCC(=O)N2CCCCC2)/C=C/C1.

What is the InChIKey of (6E,10E,12Z)-8-(3-aminopropoxy)-18-cyclopropyl-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The InChIKey is IVSBSVOODSWFLG-GEGLNRNKSA-N. The full InChI is InChI=1S/C30H41N3O6/c31-13-7-17-37-26-9-2-5-16-38-30(36)29-23(19-25(34)20-27(29)22-11-12-22)18-24(8-6-10-26)32-39-21-28(35)33-14-3-1-4-15-33/h2,6,8-9,19-20,22,26,34H,1,3-5,7,10-18,21,31H2/b8-6+,9-2+,32-24+.

What are the key properties of (6E,10E,12Z)-8-(3-aminopropoxy)-18-cyclopropyl-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

(6E,10E,12Z)-8-(3-aminopropoxy)-18-cyclopropyl-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 539.67 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,10E,12Z)-8-(3-aminopropoxy)-18-cyclopropyl-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 143835925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).