[17-(2-chloroacetyl)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate

C25H31ClF2O5 — CID 78122659

About [17-(2-chloroacetyl)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate

[17-(2-chloroacetyl)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate (PubChem CID 78122659) has the molecular formula C25H31ClF2O5 and a molecular weight of 484.97 g/mol. Its IUPAC name is [17-(2-chloroacetyl)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate.

Molecular Properties

• Compound Name: [17-(2-chloroacetyl)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate
• PubChem CID: 78122659
• Molecular Formula: C25H31ClF2O5
• Molecular Weight: 484.97 g/mol
• Exact Mass: 484.18
• IUPAC Name: [17-(2-chloroacetyl)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate
• SMILES: CCC(=O)OC1CC2(C)C(CC(C)C2(O)C(=O)CCl)C2CC(F)C3=CC(=O)C=CC3(C)C12F
• InChI: InChI=1S/C25H31ClF2O5/c1-5-21(31)33-20-11-23(4)15(8-13(2)25(23,32)19(30)12-26)16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,20)28/h6-7,9,13,15-16,18,20,32H,5,8,10-12H2,1-4H3
• InChIKey: GFVRBARAKYZKQQ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.97
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [17-(2-chloroacetyl)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate?

The IUPAC name of [17-(2-chloroacetyl)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate (CID 78122659) is [17-(2-chloroacetyl)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate.

What is the SMILES notation for [17-(2-chloroacetyl)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate?

The canonical SMILES for [17-(2-chloroacetyl)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate is CCC(=O)OC1CC2(C)C(CC(C)C2(O)C(=O)CCl)C2CC(F)C3=CC(=O)C=CC3(C)C12F.

What is the InChIKey of [17-(2-chloroacetyl)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate?

The InChIKey is GFVRBARAKYZKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF2O5/c1-5-21(31)33-20-11-23(4)15(8-13(2)25(23,32)19(30)12-26)16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,20)28/h6-7,9,13,15-16,18,20,32H,5,8,10-12H2,1-4H3.

What are the key properties of [17-(2-chloroacetyl)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate?

[17-(2-chloroacetyl)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate has a molecular weight of 484.97 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [17-(2-chloroacetyl)-6,9-difluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate is sourced from PubChem (CID 78122659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).