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

C27H38BF2NO3 — CID 24948305

IUPAC[(13S,15S)-17,17-difluoro-13-methyl-15-(4-oxo-4-piperidin-1-ylbutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
SMILESC[C@]12CCC3c4ccc(B(O)O)cc4CCC3C1C(CCCC(=O)N1CCCCC1)CC2(F)F
InChIInChI=1S/C27H38BF2NO3/c1-26-13-12-22-21-11-9-20(28(33)34)16-18(21)8-10-23(22)25(26)19(17-27(26,29)30)6-5-7-24(32)31-14-3-2-4-15-31/h9,11,16,19,22-23,25,33-34H,2-8,10,12-15,17H2,1H3/t19?,22?,23?,25?,26-/m0/s1
InChIKeyNUJRZOMQHIXRFG-RNYLIYMLSA-N
MW473.41 g/mol
LogP4.27
Rot. Bonds5

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

[(13S,15S)-17,17-difluoro-13-methyl-15-(4-oxo-4-piperidin-1-ylbutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid (PubChem CID 24948305) has the molecular formula C27H38BF2NO3 and a molecular weight of 473.41 g/mol. Its IUPAC name is [(13S,15S)-17,17-difluoro-13-methyl-15-(4-oxo-4-piperidin-1-ylbutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid.

Molecular Properties

Compound Name[(13S,15S)-17,17-difluoro-13-methyl-15-(4-oxo-4-piperidin-1-ylbutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
PubChem CID24948305
Molecular FormulaC27H38BF2NO3
Molecular Weight473.41 g/mol
Exact Mass473.29
IUPAC Name[(13S,15S)-17,17-difluoro-13-methyl-15-(4-oxo-4-piperidin-1-ylbutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
SMILESC[C@]12CCC3c4ccc(B(O)O)cc4CCC3C1C(CCCC(=O)N1CCCCC1)CC2(F)F
InChIInChI=1S/C27H38BF2NO3/c1-26-13-12-22-21-11-9-20(28(33)34)16-18(21)8-10-23(22)25(26)19(17-27(26,29)30)6-5-7-24(32)31-14-3-2-4-15-31/h9,11,16,19,22-23,25,33-34H,2-8,10,12-15,17H2,1H3/t19?,22?,23?,25?,26-/m0/s1
InChIKeyNUJRZOMQHIXRFG-RNYLIYMLSA-N
XLogP4.27
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(13S,15S)-17,17-difluoro-13-methyl-15-(4-oxo-4-piperidin-1-ylbutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(13S,15S)-17,17-difluoro-13-methyl-15-(4-oxo-4-piperidin-1-ylbutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?
The IUPAC name of [(13S,15S)-17,17-difluoro-13-methyl-15-(4-oxo-4-piperidin-1-ylbutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid (CID 24948305) is [(13S,15S)-17,17-difluoro-13-methyl-15-(4-oxo-4-piperidin-1-ylbutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid.
What is the SMILES notation for [(13S,15S)-17,17-difluoro-13-methyl-15-(4-oxo-4-piperidin-1-ylbutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?
The canonical SMILES for [(13S,15S)-17,17-difluoro-13-methyl-15-(4-oxo-4-piperidin-1-ylbutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid is C[C@]12CCC3c4ccc(B(O)O)cc4CCC3C1C(CCCC(=O)N1CCCCC1)CC2(F)F.
What is the InChIKey of [(13S,15S)-17,17-difluoro-13-methyl-15-(4-oxo-4-piperidin-1-ylbutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?
The InChIKey is NUJRZOMQHIXRFG-RNYLIYMLSA-N. The full InChI is InChI=1S/C27H38BF2NO3/c1-26-13-12-22-21-11-9-20(28(33)34)16-18(21)8-10-23(22)25(26)19(17-27(26,29)30)6-5-7-24(32)31-14-3-2-4-15-31/h9,11,16,19,22-23,25,33-34H,2-8,10,12-15,17H2,1H3/t19?,22?,23?,25?,26-/m0/s1.
What are the key properties of [(13S,15S)-17,17-difluoro-13-methyl-15-(4-oxo-4-piperidin-1-ylbutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?
[(13S,15S)-17,17-difluoro-13-methyl-15-(4-oxo-4-piperidin-1-ylbutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid has a molecular weight of 473.41 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,15S)-17,17-difluoro-13-methyl-15-(4-oxo-4-piperidin-1-ylbutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid is sourced from PubChem (CID 24948305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).