4-[(13S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoyl bromide

C23H27BrF2O2 — CID 87181879

About 4-[(13S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoyl bromide

4-[(13S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoyl bromide (PubChem CID 87181879) has the molecular formula C23H27BrF2O2 and a molecular weight of 453.37 g/mol. Its IUPAC name is 4-[(13S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoyl bromide.

Molecular Properties

• Compound Name: 4-[(13S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoyl bromide
• PubChem CID: 87181879
• Molecular Formula: C23H27BrF2O2
• Molecular Weight: 453.37 g/mol
• Exact Mass: 452.12
• IUPAC Name: 4-[(13S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoyl bromide
• SMILES: C[C@]12CCC3c4ccc(O)cc4CCC3C1C(CCCC(=O)Br)CC2=C(F)F
• InChI: InChI=1S/C23H27BrF2O2/c1-23-10-9-17-16-8-6-15(27)11-13(16)5-7-18(17)21(23)14(3-2-4-20(24)28)12-19(23)22(25)26/h6,8,11,14,17-18,21,27H,2-5,7,9-10,12H2,1H3/t14?,17?,18?,21?,23-/m1/s1
• InChIKey: HCQRZDNAOOFPAB-ALVKLFPMSA-N
• XLogP: 6.72
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.37
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(13S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoyl bromide?

The IUPAC name of 4-[(13S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoyl bromide (CID 87181879) is 4-[(13S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoyl bromide.

What is the SMILES notation for 4-[(13S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoyl bromide?

The canonical SMILES for 4-[(13S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoyl bromide is C[C@]12CCC3c4ccc(O)cc4CCC3C1C(CCCC(=O)Br)CC2=C(F)F.

What is the InChIKey of 4-[(13S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoyl bromide?

The InChIKey is HCQRZDNAOOFPAB-ALVKLFPMSA-N. The full InChI is InChI=1S/C23H27BrF2O2/c1-23-10-9-17-16-8-6-15(27)11-13(16)5-7-18(17)21(23)14(3-2-4-20(24)28)12-19(23)22(25)26/h6,8,11,14,17-18,21,27H,2-5,7,9-10,12H2,1H3/t14?,17?,18?,21?,23-/m1/s1.

What are the key properties of 4-[(13S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoyl bromide?

4-[(13S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoyl bromide has a molecular weight of 453.37 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(13S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoyl bromide is sourced from PubChem (CID 87181879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).