(2,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) benzoate

C26H28O3 — CID 571429

About (2,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) benzoate

(2,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) benzoate (PubChem CID 571429) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is (2,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) benzoate.

Molecular Properties

• Compound Name: (2,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) benzoate
• PubChem CID: 571429
• Molecular Formula: C26H28O3
• Molecular Weight: 388.51 g/mol
• Exact Mass: 388.20
• IUPAC Name: (2,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) benzoate
• SMILES: Cc1cc2c(cc1OC(=O)c1ccccc1)CCC1C2CCC2(C)C(=O)CCC12
• InChI: InChI=1S/C26H28O3/c1-16-14-21-18(15-23(16)29-25(28)17-6-4-3-5-7-17)8-9-20-19(21)12-13-26(2)22(20)10-11-24(26)27/h3-7,14-15,19-20,22H,8-13H2,1-2H3
• InChIKey: WHKKBBJESWAKNJ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.51
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) benzoate?

The IUPAC name of (2,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) benzoate (CID 571429) is (2,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) benzoate.

What is the SMILES notation for (2,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) benzoate?

The canonical SMILES for (2,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) benzoate is Cc1cc2c(cc1OC(=O)c1ccccc1)CCC1C2CCC2(C)C(=O)CCC12.

What is the InChIKey of (2,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) benzoate?

The InChIKey is WHKKBBJESWAKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3/c1-16-14-21-18(15-23(16)29-25(28)17-6-4-3-5-7-17)8-9-20-19(21)12-13-26(2)22(20)10-11-24(26)27/h3-7,14-15,19-20,22H,8-13H2,1-2H3.

What are the key properties of (2,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) benzoate?

(2,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) benzoate has a molecular weight of 388.51 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) benzoate is sourced from PubChem (CID 571429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).