(6E,10E)-16,18-dihydroxy-4-methyl-12-[(4-methylphenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C26H29NO5 — CID 158793394

About (6E,10E)-16,18-dihydroxy-4-methyl-12-[(4-methylphenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(6E,10E)-16,18-dihydroxy-4-methyl-12-[(4-methylphenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 158793394) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is (6E,10E)-16,18-dihydroxy-4-methyl-12-[(4-methylphenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

• Compound Name: (6E,10E)-16,18-dihydroxy-4-methyl-12-[(4-methylphenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• PubChem CID: 158793394
• Molecular Formula: C26H29NO5
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.20
• IUPAC Name: (6E,10E)-16,18-dihydroxy-4-methyl-12-[(4-methylphenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• SMILES: Cc1ccc(CON=C2/C=C/CC/C=C/CC(C)OC(=O)c3c(O)cc(O)cc3C2)cc1
• InChI: InChI=1S/C26H29NO5/c1-18-10-12-20(13-11-18)17-31-27-22-9-7-5-3-4-6-8-19(2)32-26(30)25-21(14-22)15-23(28)16-24(25)29/h4,6-7,9-13,15-16,19,28-29H,3,5,8,14,17H2,1-2H3/b6-4+,9-7+,27-22?
• InChIKey: SPIPLLVSJKANSJ-YTBKWBEUSA-N
• XLogP: 5.36
• TPSA: 88.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-16,18-dihydroxy-4-methyl-12-[(4-methylphenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The IUPAC name of (6E,10E)-16,18-dihydroxy-4-methyl-12-[(4-methylphenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 158793394) is (6E,10E)-16,18-dihydroxy-4-methyl-12-[(4-methylphenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

What is the SMILES notation for (6E,10E)-16,18-dihydroxy-4-methyl-12-[(4-methylphenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The canonical SMILES for (6E,10E)-16,18-dihydroxy-4-methyl-12-[(4-methylphenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is Cc1ccc(CON=C2/C=C/CC/C=C/CC(C)OC(=O)c3c(O)cc(O)cc3C2)cc1.

What is the InChIKey of (6E,10E)-16,18-dihydroxy-4-methyl-12-[(4-methylphenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The InChIKey is SPIPLLVSJKANSJ-YTBKWBEUSA-N. The full InChI is InChI=1S/C26H29NO5/c1-18-10-12-20(13-11-18)17-31-27-22-9-7-5-3-4-6-8-19(2)32-26(30)25-21(14-22)15-23(28)16-24(25)29/h4,6-7,9-13,15-16,19,28-29H,3,5,8,14,17H2,1-2H3/b6-4+,9-7+,27-22?.

What are the key properties of (6E,10E)-16,18-dihydroxy-4-methyl-12-[(4-methylphenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

(6E,10E)-16,18-dihydroxy-4-methyl-12-[(4-methylphenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 435.52 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,10E)-16,18-dihydroxy-4-methyl-12-[(4-methylphenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 158793394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).