ethyl 2-[(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate

C25H35FO3 — CID 70178305

About ethyl 2-[(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate

ethyl 2-[(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate (PubChem CID 70178305) has the molecular formula C25H35FO3 and a molecular weight of 402.55 g/mol. Its IUPAC name is ethyl 2-[(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate.

Molecular Properties

• Compound Name: ethyl 2-[(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate
• PubChem CID: 70178305
• Molecular Formula: C25H35FO3
• Molecular Weight: 402.55 g/mol
• Exact Mass: 402.26
• IUPAC Name: ethyl 2-[(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate
• SMILES: CCOC(=O)C(F)=C1CC[C@H]2[C@@H]3CCC4=C(CC)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C25H35FO3/c1-5-15-17-8-7-16-18-9-10-20(22(26)23(28)29-6-2)25(18,4)13-11-19(16)24(17,3)14-12-21(15)27/h16,18-19H,5-14H2,1-4H3/t16-,18-,19-,24-,25-/m0/s1
• InChIKey: UQQFWLFJQHZIOM-SLIXWJGUSA-N
• XLogP: 6.09
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.55
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate?

The IUPAC name of ethyl 2-[(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate (CID 70178305) is ethyl 2-[(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate.

What is the SMILES notation for ethyl 2-[(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate?

The canonical SMILES for ethyl 2-[(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate is CCOC(=O)C(F)=C1CC[C@H]2[C@@H]3CCC4=C(CC)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of ethyl 2-[(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate?

The InChIKey is UQQFWLFJQHZIOM-SLIXWJGUSA-N. The full InChI is InChI=1S/C25H35FO3/c1-5-15-17-8-7-16-18-9-10-20(22(26)23(28)29-6-2)25(18,4)13-11-19(16)24(17,3)14-12-21(15)27/h16,18-19H,5-14H2,1-4H3/t16-,18-,19-,24-,25-/m0/s1.

What are the key properties of ethyl 2-[(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate?

ethyl 2-[(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate has a molecular weight of 402.55 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetate is sourced from PubChem (CID 70178305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).