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

C29H34BF2NO4 — CID 68805045

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

[(8R,9S,13S,14S,15S)-15-[4-[(2,4-difluorophenyl)methylamino]-4-oxobutyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid (PubChem CID 68805045) has the molecular formula C29H34BF2NO4 and a molecular weight of 509.40 g/mol. Its IUPAC name is [(8R,9S,13S,14S,15S)-15-[4-[(2,4-difluorophenyl)methylamino]-4-oxobutyl]-13-methyl-17-oxo-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,15S)-15-[4-[(2,4-difluorophenyl)methylamino]-4-oxobutyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
• PubChem CID: 68805045
• Molecular Formula: C29H34BF2NO4
• Molecular Weight: 509.40 g/mol
• Exact Mass: 509.25
• IUPAC Name: [(8R,9S,13S,14S,15S)-15-[4-[(2,4-difluorophenyl)methylamino]-4-oxobutyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
• SMILES: C[C@]12CC[C@@H]3c4ccc(B(O)O)cc4CC[C@H]3[C@@H]1[C@@H](CCCC(=O)NCc1ccc(F)cc1F)CC2=O
• InChI: InChI=1S/C29H34BF2NO4/c1-29-12-11-23-22-10-7-20(30(36)37)13-17(22)6-9-24(23)28(29)18(14-26(29)34)3-2-4-27(35)33-16-19-5-8-21(31)15-25(19)32/h5,7-8,10,13,15,18,23-24,28,36-37H,2-4,6,9,11-12,14,16H2,1H3,(H,33,35)/t18-,23+,24+,28-,29+/m0/s1
• InChIKey: UHFCHLIWMXIPLD-QXGIEPFRSA-N
• XLogP: 3.78
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.40
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
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,15S)-15-[4-[(2,4-difluorophenyl)methylamino]-4-oxobutyl]-13-methyl-17-oxo-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,15S)-15-[4-[(2,4-difluorophenyl)methylamino]-4-oxobutyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid (CID 68805045) is [(8R,9S,13S,14S,15S)-15-[4-[(2,4-difluorophenyl)methylamino]-4-oxobutyl]-13-methyl-17-oxo-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,15S)-15-[4-[(2,4-difluorophenyl)methylamino]-4-oxobutyl]-13-methyl-17-oxo-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,15S)-15-[4-[(2,4-difluorophenyl)methylamino]-4-oxobutyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid is C[C@]12CC[C@@H]3c4ccc(B(O)O)cc4CC[C@H]3[C@@H]1[C@@H](CCCC(=O)NCc1ccc(F)cc1F)CC2=O.

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

The InChIKey is UHFCHLIWMXIPLD-QXGIEPFRSA-N. The full InChI is InChI=1S/C29H34BF2NO4/c1-29-12-11-23-22-10-7-20(30(36)37)13-17(22)6-9-24(23)28(29)18(14-26(29)34)3-2-4-27(35)33-16-19-5-8-21(31)15-25(19)32/h5,7-8,10,13,15,18,23-24,28,36-37H,2-4,6,9,11-12,14,16H2,1H3,(H,33,35)/t18-,23+,24+,28-,29+/m0/s1.

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

[(8R,9S,13S,14S,15S)-15-[4-[(2,4-difluorophenyl)methylamino]-4-oxobutyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid has a molecular weight of 509.40 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,13S,14S,15S)-15-[4-[(2,4-difluorophenyl)methylamino]-4-oxobutyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid is sourced from PubChem (CID 68805045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).