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

C21H33FO — CID 67465830

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

(1S)-1-[(8S,9S,10R,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol (PubChem CID 67465830) has the molecular formula C21H33FO and a molecular weight of 320.49 g/mol. Its IUPAC name is (1S)-1-[(8S,9S,10R,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-[(8S,9S,10R,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
• PubChem CID: 67465830
• Molecular Formula: C21H33FO
• Molecular Weight: 320.49 g/mol
• Exact Mass: 320.25
• IUPAC Name: (1S)-1-[(8S,9S,10R,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
• SMILES: C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(F)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C21H33FO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19,23H,5-12H2,1-3H3/t13-,15?,16-,17+,18-,19-,20-,21+/m0/s1
• InChIKey: ZWVBDDWEPSKLKL-NHHUFXGLSA-N
• XLogP: 5.28
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	320.49
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S)-1-[(8S,9S,10R,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol (CID 67465830) is (1S)-1-[(8S,9S,10R,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol.

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

The canonical SMILES for (1S)-1-[(8S,9S,10R,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol is C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(F)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is ZWVBDDWEPSKLKL-NHHUFXGLSA-N. The full InChI is InChI=1S/C21H33FO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19,23H,5-12H2,1-3H3/t13-,15?,16-,17+,18-,19-,20-,21+/m0/s1.

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

(1S)-1-[(8S,9S,10R,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol has a molecular weight of 320.49 g/mol, XLogP of 5.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(8S,9S,10R,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol is sourced from PubChem (CID 67465830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).