3-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]propan-1-ol

C26H30FNO2 — CID 72946746

About 3-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]propan-1-ol

3-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]propan-1-ol (PubChem CID 72946746) has the molecular formula C26H30FNO2 and a molecular weight of 407.53 g/mol. Its IUPAC name is 3-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]propan-1-ol.

Molecular Properties

• Compound Name: 3-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]propan-1-ol
• PubChem CID: 72946746
• Molecular Formula: C26H30FNO2
• Molecular Weight: 407.53 g/mol
• Exact Mass: 407.23
• IUPAC Name: 3-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]propan-1-ol
• SMILES: C[C@]12CC[C@@H]3c4ccc(OCCCO)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
• InChI: InChI=1S/C26H30FNO2/c1-26-10-9-22-21-6-4-20(30-12-2-11-29)14-17(21)3-5-23(22)25(26)8-7-24(26)18-13-19(27)16-28-15-18/h4,6-7,13-16,22-23,25,29H,2-3,5,8-12H2,1H3/t22-,23-,25+,26-/m1/s1
• InChIKey: YYGMHOOOXJIUGG-VHCQPULKSA-N
• XLogP: 5.53
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.53
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]propan-1-ol?

The IUPAC name of 3-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]propan-1-ol (CID 72946746) is 3-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]propan-1-ol.

What is the SMILES notation for 3-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]propan-1-ol?

The canonical SMILES for 3-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]propan-1-ol is C[C@]12CC[C@@H]3c4ccc(OCCCO)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1.

What is the InChIKey of 3-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]propan-1-ol?

The InChIKey is YYGMHOOOXJIUGG-VHCQPULKSA-N. The full InChI is InChI=1S/C26H30FNO2/c1-26-10-9-22-21-6-4-20(30-12-2-11-29)14-17(21)3-5-23(22)25(26)8-7-24(26)18-13-19(27)16-28-15-18/h4,6-7,13-16,22-23,25,29H,2-3,5,8-12H2,1H3/t22-,23-,25+,26-/m1/s1.

What are the key properties of 3-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]propan-1-ol?

3-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]propan-1-ol has a molecular weight of 407.53 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]propan-1-ol is sourced from PubChem (CID 72946746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).