[(16E)-3-acetyloxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate

C30H34O5 — CID 19589886

About [(16E)-3-acetyloxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate

[(16E)-3-acetyloxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 19589886) has the molecular formula C30H34O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is [(16E)-3-acetyloxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(16E)-3-acetyloxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 19589886
• Molecular Formula: C30H34O5
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.24
• IUPAC Name: [(16E)-3-acetyloxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
• SMILES: COc1ccc(/C=C2\CC3C4CCc5cc(OC(C)=O)ccc5C4CCC3(C)C2OC(C)=O)cc1
• InChI: InChI=1S/C30H34O5/c1-18(31)34-24-10-12-25-21(16-24)7-11-27-26(25)13-14-30(3)28(27)17-22(29(30)35-19(2)32)15-20-5-8-23(33-4)9-6-20/h5-6,8-10,12,15-16,26-29H,7,11,13-14,17H2,1-4H3/b22-15+
• InChIKey: XTWNDBCQIVBUMG-PXLXIMEGSA-N
• XLogP: 6.10
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(16E)-3-acetyloxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?

The IUPAC name of [(16E)-3-acetyloxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate (CID 19589886) is [(16E)-3-acetyloxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate.

What is the SMILES notation for [(16E)-3-acetyloxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?

The canonical SMILES for [(16E)-3-acetyloxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate is COc1ccc(/C=C2\CC3C4CCc5cc(OC(C)=O)ccc5C4CCC3(C)C2OC(C)=O)cc1.

What is the InChIKey of [(16E)-3-acetyloxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?

The InChIKey is XTWNDBCQIVBUMG-PXLXIMEGSA-N. The full InChI is InChI=1S/C30H34O5/c1-18(31)34-24-10-12-25-21(16-24)7-11-27-26(25)13-14-30(3)28(27)17-22(29(30)35-19(2)32)15-20-5-8-23(33-4)9-6-20/h5-6,8-10,12,15-16,26-29H,7,11,13-14,17H2,1-4H3/b22-15+.

What are the key properties of [(16E)-3-acetyloxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?

[(16E)-3-acetyloxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 474.60 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(16E)-3-acetyloxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 19589886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).