1-[(3S,8R,9S,10R,13S,14S,17S)-3-fluoro-3-hydroxy-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C22H33FO2 — CID 121349206

About 1-[(3S,8R,9S,10R,13S,14S,17S)-3-fluoro-3-hydroxy-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(3S,8R,9S,10R,13S,14S,17S)-3-fluoro-3-hydroxy-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 121349206) has the molecular formula C22H33FO2 and a molecular weight of 348.50 g/mol. Its IUPAC name is 1-[(3S,8R,9S,10R,13S,14S,17S)-3-fluoro-3-hydroxy-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S,8R,9S,10R,13S,14S,17S)-3-fluoro-3-hydroxy-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 121349206
• Molecular Formula: C22H33FO2
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.25
• IUPAC Name: 1-[(3S,8R,9S,10R,13S,14S,17S)-3-fluoro-3-hydroxy-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CC=C4C[C@@](O)(F)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C22H33FO2/c1-14(24)20(3)9-8-18-16-6-5-15-13-22(23,25)12-11-19(15,2)17(16)7-10-21(18,20)4/h5,16-18,25H,6-13H2,1-4H3/t16-,17+,18+,19+,20-,21+,22-/m1/s1
• InChIKey: ICJQHHAKQIERMZ-TZRZLIMKSA-N
• XLogP: 5.20
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.50
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,8R,9S,10R,13S,14S,17S)-3-fluoro-3-hydroxy-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 1-[(3S,8R,9S,10R,13S,14S,17S)-3-fluoro-3-hydroxy-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 121349206) is 1-[(3S,8R,9S,10R,13S,14S,17S)-3-fluoro-3-hydroxy-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 1-[(3S,8R,9S,10R,13S,14S,17S)-3-fluoro-3-hydroxy-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 1-[(3S,8R,9S,10R,13S,14S,17S)-3-fluoro-3-hydroxy-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CC=C4C[C@@](O)(F)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of 1-[(3S,8R,9S,10R,13S,14S,17S)-3-fluoro-3-hydroxy-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is ICJQHHAKQIERMZ-TZRZLIMKSA-N. The full InChI is InChI=1S/C22H33FO2/c1-14(24)20(3)9-8-18-16-6-5-15-13-22(23,25)12-11-19(15,2)17(16)7-10-21(18,20)4/h5,16-18,25H,6-13H2,1-4H3/t16-,17+,18+,19+,20-,21+,22-/m1/s1.

What are the key properties of 1-[(3S,8R,9S,10R,13S,14S,17S)-3-fluoro-3-hydroxy-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

1-[(3S,8R,9S,10R,13S,14S,17S)-3-fluoro-3-hydroxy-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 348.50 g/mol, XLogP of 5.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,8R,9S,10R,13S,14S,17S)-3-fluoro-3-hydroxy-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 121349206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).