[(8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid

C28H41BF2N2O3 — CID 68805907

About [(8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid

[(8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid (PubChem CID 68805907) has the molecular formula C28H41BF2N2O3 and a molecular weight of 502.46 g/mol. Its IUPAC name is [(8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid.

Molecular Properties

• Compound Name: [(8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
• PubChem CID: 68805907
• Molecular Formula: C28H41BF2N2O3
• Molecular Weight: 502.46 g/mol
• Exact Mass: 502.32
• IUPAC Name: [(8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
• SMILES: CC(C)N1CCN(C(=O)CC[C@@H]2CC(F)(F)[C@@]3(C)CC[C@@H]4c5ccc(B(O)O)cc5CC[C@H]4[C@H]23)CC1
• InChI: InChI=1S/C28H41BF2N2O3/c1-18(2)32-12-14-33(15-13-32)25(34)9-5-20-17-28(30,31)27(3)11-10-23-22-8-6-21(29(35)36)16-19(22)4-7-24(23)26(20)27/h6,8,16,18,20,23-24,26,35-36H,4-5,7,9-15,17H2,1-3H3/t20-,23-,24-,26+,27+/m1/s1
• InChIKey: JYHAIGCYDWDAOC-YFYHTINISA-N
• XLogP: 3.42
• TPSA: 64.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.46
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?

The IUPAC name of [(8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid (CID 68805907) is [(8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid.

What is the SMILES notation for [(8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?

The canonical SMILES for [(8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid is CC(C)N1CCN(C(=O)CC[C@@H]2CC(F)(F)[C@@]3(C)CC[C@@H]4c5ccc(B(O)O)cc5CC[C@H]4[C@H]23)CC1.

What is the InChIKey of [(8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?

The InChIKey is JYHAIGCYDWDAOC-YFYHTINISA-N. The full InChI is InChI=1S/C28H41BF2N2O3/c1-18(2)32-12-14-33(15-13-32)25(34)9-5-20-17-28(30,31)27(3)11-10-23-22-8-6-21(29(35)36)16-19(22)4-7-24(23)26(20)27/h6,8,16,18,20,23-24,26,35-36H,4-5,7,9-15,17H2,1-3H3/t20-,23-,24-,26+,27+/m1/s1.

What are the key properties of [(8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?

[(8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid has a molecular weight of 502.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid is sourced from PubChem (CID 68805907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).