[(8S,9S,13S,14S,17S)-17-(4-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate

C27H31FO2 — CID 174178372

About [(8S,9S,13S,14S,17S)-17-(4-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate

[(8S,9S,13S,14S,17S)-17-(4-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 174178372) has the molecular formula C27H31FO2 and a molecular weight of 406.54 g/mol. Its IUPAC name is [(8S,9S,13S,14S,17S)-17-(4-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(8S,9S,13S,14S,17S)-17-(4-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 174178372
• Molecular Formula: C27H31FO2
• Molecular Weight: 406.54 g/mol
• Exact Mass: 406.23
• IUPAC Name: [(8S,9S,13S,14S,17S)-17-(4-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)c1ccc(F)cc1
• InChI: InChI=1S/C27H31FO2/c1-17(29)30-21-9-11-22-18(16-21)4-10-24-23(22)12-14-27(3)25(24)13-15-26(27,2)19-5-7-20(28)8-6-19/h5-9,11,16,23-25H,4,10,12-15H2,1-3H3/t23-,24-,25+,26-,27+/m1/s1
• InChIKey: BNNSXKDNHVYMFT-SEFGFODJSA-N
• XLogP: 6.57
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.54
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(8S,9S,13S,14S,17S)-17-(4-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (CID 174178372) is [(8S,9S,13S,14S,17S)-17-(4-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.

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

The canonical SMILES for [(8S,9S,13S,14S,17S)-17-(4-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)c1ccc(F)cc1.

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

The InChIKey is BNNSXKDNHVYMFT-SEFGFODJSA-N. The full InChI is InChI=1S/C27H31FO2/c1-17(29)30-21-9-11-22-18(16-21)4-10-24-23(22)12-14-27(3)25(24)13-15-26(27,2)19-5-7-20(28)8-6-19/h5-9,11,16,23-25H,4,10,12-15H2,1-3H3/t23-,24-,25+,26-,27+/m1/s1.

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

[(8S,9S,13S,14S,17S)-17-(4-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 406.54 g/mol, XLogP of 6.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,13S,14S,17S)-17-(4-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 174178372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).