(4S,6E,10E,12Z)-16,18-dimethyl-4-phenyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one

C32H33NO3 — CID 59578186

About (4S,6E,10E,12Z)-16,18-dimethyl-4-phenyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one

(4S,6E,10E,12Z)-16,18-dimethyl-4-phenyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one (PubChem CID 59578186) has the molecular formula C32H33NO3 and a molecular weight of 479.62 g/mol. Its IUPAC name is (4S,6E,10E,12Z)-16,18-dimethyl-4-phenyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one.

Molecular Properties

• Compound Name: (4S,6E,10E,12Z)-16,18-dimethyl-4-phenyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
• PubChem CID: 59578186
• Molecular Formula: C32H33NO3
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.25
• IUPAC Name: (4S,6E,10E,12Z)-16,18-dimethyl-4-phenyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
• SMILES: Cc1cc(C)c2c(c1)CC(=N/OCc1ccccc1)/C=C/CC/C=C/C[C@@H](c1ccccc1)OC2=O
• InChI: InChI=1S/C32H33NO3/c1-24-20-25(2)31-28(21-24)22-29(33-35-23-26-14-8-6-9-15-26)18-12-4-3-5-13-19-30(36-32(31)34)27-16-10-7-11-17-27/h5-18,20-21,30H,3-4,19,22-23H2,1-2H3/b13-5+,18-12+,33-29+/t30-/m0/s1
• InChIKey: FGNYLHNIYSULJS-MFRLXFCYSA-N
• XLogP: 7.61
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (4S,6E,10E,12Z)-16,18-dimethyl-4-phenyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

The IUPAC name of (4S,6E,10E,12Z)-16,18-dimethyl-4-phenyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one (CID 59578186) is (4S,6E,10E,12Z)-16,18-dimethyl-4-phenyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one.

What is the SMILES notation for (4S,6E,10E,12Z)-16,18-dimethyl-4-phenyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

The canonical SMILES for (4S,6E,10E,12Z)-16,18-dimethyl-4-phenyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one is Cc1cc(C)c2c(c1)CC(=N/OCc1ccccc1)/C=C/CC/C=C/C[C@@H](c1ccccc1)OC2=O.

What is the InChIKey of (4S,6E,10E,12Z)-16,18-dimethyl-4-phenyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

The InChIKey is FGNYLHNIYSULJS-MFRLXFCYSA-N. The full InChI is InChI=1S/C32H33NO3/c1-24-20-25(2)31-28(21-24)22-29(33-35-23-26-14-8-6-9-15-26)18-12-4-3-5-13-19-30(36-32(31)34)27-16-10-7-11-17-27/h5-18,20-21,30H,3-4,19,22-23H2,1-2H3/b13-5+,18-12+,33-29+/t30-/m0/s1.

What are the key properties of (4S,6E,10E,12Z)-16,18-dimethyl-4-phenyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

(4S,6E,10E,12Z)-16,18-dimethyl-4-phenyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one has a molecular weight of 479.62 g/mol, XLogP of 7.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6E,10E,12Z)-16,18-dimethyl-4-phenyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one is sourced from PubChem (CID 59578186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).