[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,6,6-trifluorohexanoate

C24H29F3O3 — CID 171341990

About [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,6,6-trifluorohexanoate

[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,6,6-trifluorohexanoate (PubChem CID 171341990) has the molecular formula C24H29F3O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,6,6-trifluorohexanoate.

Molecular Properties

• Compound Name: [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,6,6-trifluorohexanoate
• PubChem CID: 171341990
• Molecular Formula: C24H29F3O3
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.21
• IUPAC Name: [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,6,6-trifluorohexanoate
• SMILES: C[C@]12CC[C@@H]3c4ccc(OC(=O)CCCCC(F)(F)F)cc4CC[C@H]3[C@@H]1CCC2=O
• InChI: InChI=1S/C24H29F3O3/c1-23-13-11-18-17-8-6-16(30-22(29)4-2-3-12-24(25,26)27)14-15(17)5-7-19(18)20(23)9-10-21(23)28/h6,8,14,18-20H,2-5,7,9-13H2,1H3/t18-,19-,20+,23+/m1/s1
• InChIKey: LWEMEUZXXFNERP-UGTOYMOASA-N
• XLogP: 6.14
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,6,6-trifluorohexanoate (CID 171341990) is [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,6,6-trifluorohexanoate.

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

The canonical SMILES for [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,6,6-trifluorohexanoate is C[C@]12CC[C@@H]3c4ccc(OC(=O)CCCCC(F)(F)F)cc4CC[C@H]3[C@@H]1CCC2=O.

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

The InChIKey is LWEMEUZXXFNERP-UGTOYMOASA-N. The full InChI is InChI=1S/C24H29F3O3/c1-23-13-11-18-17-8-6-16(30-22(29)4-2-3-12-24(25,26)27)14-15(17)5-7-19(18)20(23)9-10-21(23)28/h6,8,14,18-20H,2-5,7,9-13H2,1H3/t18-,19-,20+,23+/m1/s1.

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

[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,6,6-trifluorohexanoate has a molecular weight of 422.49 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,6,6-trifluorohexanoate is sourced from PubChem (CID 171341990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).