(6E,10E,12Z)-15-chloro-8,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C30H41ClN2O4 — CID 58373236

About (6E,10E,12Z)-15-chloro-8,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(6E,10E,12Z)-15-chloro-8,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 58373236) has the molecular formula C30H41ClN2O4 and a molecular weight of 529.12 g/mol. Its IUPAC name is (6E,10E,12Z)-15-chloro-8,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

• Compound Name: (6E,10E,12Z)-15-chloro-8,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• PubChem CID: 58373236
• Molecular Formula: C30H41ClN2O4
• Molecular Weight: 529.12 g/mol
• Exact Mass: 528.28
• IUPAC Name: (6E,10E,12Z)-15-chloro-8,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• SMILES: CCCC1C/C=C/C(C)C/C=C/C(=N\OCC(=O)N2CCCCC2)Cc2c(Cl)c(C)cc(C)c2C(=O)O1
• InChI: InChI=1S/C30H41ClN2O4/c1-5-11-25-15-10-13-21(2)12-9-14-24(32-36-20-27(34)33-16-7-6-8-17-33)19-26-28(30(35)37-25)22(3)18-23(4)29(26)31/h9-10,13-14,18,21,25H,5-8,11-12,15-17,19-20H2,1-4H3/b13-10+,14-9+,32-24+
• InChIKey: XIWPXKAMPJCXBE-XKJPKGTESA-N
• XLogP: 6.75
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.12
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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)-15-chloro-8,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The IUPAC name of (6E,10E,12Z)-15-chloro-8,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 58373236) is (6E,10E,12Z)-15-chloro-8,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

What is the SMILES notation for (6E,10E,12Z)-15-chloro-8,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The canonical SMILES for (6E,10E,12Z)-15-chloro-8,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is CCCC1C/C=C/C(C)C/C=C/C(=N\OCC(=O)N2CCCCC2)Cc2c(Cl)c(C)cc(C)c2C(=O)O1.

What is the InChIKey of (6E,10E,12Z)-15-chloro-8,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The InChIKey is XIWPXKAMPJCXBE-XKJPKGTESA-N. The full InChI is InChI=1S/C30H41ClN2O4/c1-5-11-25-15-10-13-21(2)12-9-14-24(32-36-20-27(34)33-16-7-6-8-17-33)19-26-28(30(35)37-25)22(3)18-23(4)29(26)31/h9-10,13-14,18,21,25H,5-8,11-12,15-17,19-20H2,1-4H3/b13-10+,14-9+,32-24+.

What are the key properties of (6E,10E,12Z)-15-chloro-8,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

(6E,10E,12Z)-15-chloro-8,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 529.12 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,10E,12Z)-15-chloro-8,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 58373236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).