2-[(E)-[(6E)-15-chloro-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-dipropylacetamide;2-[(Z)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-bis(2-methylpropyl)acetamide

C56H79ClN4O8 — CID 123762586

About 2-[(E)-[(6E)-15-chloro-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-dipropylacetamide;2-[(Z)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-bis(2-methylpropyl)acetamide

2-[(E)-[(6E)-15-chloro-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-dipropylacetamide;2-[(Z)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-bis(2-methylpropyl)acetamide (PubChem CID 123762586) has the molecular formula C56H79ClN4O8 and a molecular weight of 971.72 g/mol. Its IUPAC name is 2-[(E)-[(6E)-15-chloro-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-dipropylacetamide;2-[(Z)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-bis(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[(E)-[(6E)-15-chloro-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-dipropylacetamide;2-[(Z)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-bis(2-methylpropyl)acetamide
• PubChem CID: 123762586
• Molecular Formula: C56H79ClN4O8
• Molecular Weight: 971.72 g/mol
• Exact Mass: 970.56
• IUPAC Name: 2-[(E)-[(6E)-15-chloro-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-dipropylacetamide;2-[(Z)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-bis(2-methylpropyl)acetamide
• SMILES: CCCN(CCC)C(=O)CON=C1C=CCC/C=C/CCOC(=O)c2c(C)cc(C)c(Cl)c2C1.Cc1cc(C)c2c(c1)C/C(=N/OCC(=O)N(CC(C)C)CC(C)C)C=CCC/C=C/CCOC2=O
• InChI: InChI=1S/C29H42N2O4.C27H37ClN2O4/c1-21(2)18-31(19-22(3)4)27(32)20-35-30-26-13-11-9-7-8-10-12-14-34-29(33)28-24(6)15-23(5)16-25(28)17-26;1-5-14-30(15-6-2)24(31)19-34-29-22-13-11-9-7-8-10-12-16-33-27(32)25-20(3)17-21(4)26(28)23(25)18-22/h8,10-11,13,15-16,21-22H,7,9,12,14,17-20H2,1-6H3;8,10-11,13,17H,5-7,9,12,14-16,18-19H2,1-4H3/b10-8+,13-11?,30-26+;10-8+,13-11?,29-22?
• InChIKey: MWAZWHPLRTUATK-DKENDUSNSA-N
• XLogP: 11.79
• TPSA: 136.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.72
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 2-[(E)-[(6E)-15-chloro-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-dipropylacetamide;2-[(Z)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-bis(2-methylpropyl)acetamide?

The IUPAC name of 2-[(E)-[(6E)-15-chloro-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-dipropylacetamide;2-[(Z)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-bis(2-methylpropyl)acetamide (CID 123762586) is 2-[(E)-[(6E)-15-chloro-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-dipropylacetamide;2-[(Z)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-bis(2-methylpropyl)acetamide.

What is the SMILES notation for 2-[(E)-[(6E)-15-chloro-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-dipropylacetamide;2-[(Z)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-bis(2-methylpropyl)acetamide?

The canonical SMILES for 2-[(E)-[(6E)-15-chloro-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-dipropylacetamide;2-[(Z)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-bis(2-methylpropyl)acetamide is CCCN(CCC)C(=O)CON=C1C=CCC/C=C/CCOC(=O)c2c(C)cc(C)c(Cl)c2C1.Cc1cc(C)c2c(c1)C/C(=N/OCC(=O)N(CC(C)C)CC(C)C)C=CCC/C=C/CCOC2=O.

What is the InChIKey of 2-[(E)-[(6E)-15-chloro-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-dipropylacetamide;2-[(Z)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-bis(2-methylpropyl)acetamide?

The InChIKey is MWAZWHPLRTUATK-DKENDUSNSA-N. The full InChI is InChI=1S/C29H42N2O4.C27H37ClN2O4/c1-21(2)18-31(19-22(3)4)27(32)20-35-30-26-13-11-9-7-8-10-12-14-34-29(33)28-24(6)15-23(5)16-25(28)17-26;1-5-14-30(15-6-2)24(31)19-34-29-22-13-11-9-7-8-10-12-16-33-27(32)25-20(3)17-21(4)26(28)23(25)18-22/h8,10-11,13,15-16,21-22H,7,9,12,14,17-20H2,1-6H3;8,10-11,13,17H,5-7,9,12,14-16,18-19H2,1-4H3/b10-8+,13-11?,30-26+;10-8+,13-11?,29-22?.

What are the key properties of 2-[(E)-[(6E)-15-chloro-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-dipropylacetamide;2-[(Z)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-bis(2-methylpropyl)acetamide?

2-[(E)-[(6E)-15-chloro-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-dipropylacetamide;2-[(Z)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-bis(2-methylpropyl)acetamide has a molecular weight of 971.72 g/mol, XLogP of 11.79, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[(6E)-15-chloro-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-dipropylacetamide;2-[(Z)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-bis(2-methylpropyl)acetamide is sourced from PubChem (CID 123762586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).