17-ethyl-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one

C22H34O — CID 123815227

About 17-ethyl-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one

17-ethyl-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 123815227) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is 17-ethyl-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 17-ethyl-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 123815227
• Molecular Formula: C22H34O
• Molecular Weight: 314.51 g/mol
• Exact Mass: 314.26
• IUPAC Name: 17-ethyl-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: CCC1=CCC2C3CCC4C(C)C(=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C22H34O/c1-5-15-6-8-18-16-7-9-17-14(2)20(23)11-13-22(17,4)19(16)10-12-21(15,18)3/h6,14,16-19H,5,7-13H2,1-4H3
• InChIKey: CBONYGUKIIMSCH-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	314.51
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-ethyl-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of 17-ethyl-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one (CID 123815227) is 17-ethyl-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 17-ethyl-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for 17-ethyl-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one is CCC1=CCC2C3CCC4C(C)C(=O)CCC4(C)C3CCC12C.

What is the InChIKey of 17-ethyl-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is CBONYGUKIIMSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O/c1-5-15-6-8-18-16-7-9-17-14(2)20(23)11-13-22(17,4)19(16)10-12-21(15,18)3/h6,14,16-19H,5,7-13H2,1-4H3.

What are the key properties of 17-ethyl-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?

17-ethyl-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 314.51 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethyl-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 123815227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).