1-[3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone

C24H33F2NO3 — CID 123264888

About 1-[3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone

1-[3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone (PubChem CID 123264888) has the molecular formula C24H33F2NO3 and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone.

Molecular Properties

• Compound Name: 1-[3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone
• PubChem CID: 123264888
• Molecular Formula: C24H33F2NO3
• Molecular Weight: 421.53 g/mol
• Exact Mass: 421.24
• IUPAC Name: 1-[3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone
• SMILES: CC12CCC3C4CCC(O)(C(F)F)CC4CCC3C1CCC2C(=O)Cc1ncco1
• InChI: InChI=1S/C24H33F2NO3/c1-23-8-6-16-15-7-9-24(29,22(25)26)13-14(15)2-3-17(16)18(23)4-5-19(23)20(28)12-21-27-10-11-30-21/h10-11,14-19,22,29H,2-9,12-13H2,1H3
• InChIKey: SCPYLEWODWJJIG-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.53
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone?

The IUPAC name of 1-[3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone (CID 123264888) is 1-[3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone.

What is the SMILES notation for 1-[3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone?

The canonical SMILES for 1-[3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone is CC12CCC3C4CCC(O)(C(F)F)CC4CCC3C1CCC2C(=O)Cc1ncco1.

What is the InChIKey of 1-[3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone?

The InChIKey is SCPYLEWODWJJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2NO3/c1-23-8-6-16-15-7-9-24(29,22(25)26)13-14(15)2-3-17(16)18(23)4-5-19(23)20(28)12-21-27-10-11-30-21/h10-11,14-19,22,29H,2-9,12-13H2,1H3.

What are the key properties of 1-[3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone?

1-[3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone has a molecular weight of 421.53 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,3-oxazol-2-yl)ethanone is sourced from PubChem (CID 123264888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).