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

C25H36BF2NO4 — CID 68807006

IUPAC[(13S,15S)-17,17-difluoro-15-[4-(2-methoxyethylamino)-4-oxobutyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
SMILESCOCCNC(=O)CCCC1CC(F)(F)[C@@]2(C)CCC3c4ccc(B(O)O)cc4CCC3C12
InChIInChI=1S/C25H36BF2NO4/c1-24-11-10-20-19-9-7-18(26(31)32)14-16(19)6-8-21(20)23(24)17(15-25(24,27)28)4-3-5-22(30)29-12-13-33-2/h7,9,14,17,20-21,23,31-32H,3-6,8,10-13,15H2,1-2H3,(H,29,30)/t17?,20?,21?,23?,24-/m0/s1
InChIKeyCGTKAMHOGLZBQU-RTQPADPTSA-N
MW463.37 g/mol
LogP3.02
Rot. Bonds8

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

[(13S,15S)-17,17-difluoro-15-[4-(2-methoxyethylamino)-4-oxobutyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid (PubChem CID 68807006) has the molecular formula C25H36BF2NO4 and a molecular weight of 463.37 g/mol. Its IUPAC name is [(13S,15S)-17,17-difluoro-15-[4-(2-methoxyethylamino)-4-oxobutyl]-13-methyl-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-15-[4-(2-methoxyethylamino)-4-oxobutyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
PubChem CID68807006
Molecular FormulaC25H36BF2NO4
Molecular Weight463.37 g/mol
Exact Mass463.27
IUPAC Name[(13S,15S)-17,17-difluoro-15-[4-(2-methoxyethylamino)-4-oxobutyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
SMILESCOCCNC(=O)CCCC1CC(F)(F)[C@@]2(C)CCC3c4ccc(B(O)O)cc4CCC3C12
InChIInChI=1S/C25H36BF2NO4/c1-24-11-10-20-19-9-7-18(26(31)32)14-16(19)6-8-21(20)23(24)17(15-25(24,27)28)4-3-5-22(30)29-12-13-33-2/h7,9,14,17,20-21,23,31-32H,3-6,8,10-13,15H2,1-2H3,(H,29,30)/t17?,20?,21?,23?,24-/m0/s1
InChIKeyCGTKAMHOGLZBQU-RTQPADPTSA-N
XLogP3.02
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(13S,15S)-17,17-difluoro-15-[4-(2-methoxyethylamino)-4-oxobutyl]-13-methyl-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-15-[4-(2-methoxyethylamino)-4-oxobutyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid (CID 68807006) is [(13S,15S)-17,17-difluoro-15-[4-(2-methoxyethylamino)-4-oxobutyl]-13-methyl-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-15-[4-(2-methoxyethylamino)-4-oxobutyl]-13-methyl-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-15-[4-(2-methoxyethylamino)-4-oxobutyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid is COCCNC(=O)CCCC1CC(F)(F)[C@@]2(C)CCC3c4ccc(B(O)O)cc4CCC3C12.
What is the InChIKey of [(13S,15S)-17,17-difluoro-15-[4-(2-methoxyethylamino)-4-oxobutyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?
The InChIKey is CGTKAMHOGLZBQU-RTQPADPTSA-N. The full InChI is InChI=1S/C25H36BF2NO4/c1-24-11-10-20-19-9-7-18(26(31)32)14-16(19)6-8-21(20)23(24)17(15-25(24,27)28)4-3-5-22(30)29-12-13-33-2/h7,9,14,17,20-21,23,31-32H,3-6,8,10-13,15H2,1-2H3,(H,29,30)/t17?,20?,21?,23?,24-/m0/s1.
What are the key properties of [(13S,15S)-17,17-difluoro-15-[4-(2-methoxyethylamino)-4-oxobutyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?
[(13S,15S)-17,17-difluoro-15-[4-(2-methoxyethylamino)-4-oxobutyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid has a molecular weight of 463.37 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,15S)-17,17-difluoro-15-[4-(2-methoxyethylamino)-4-oxobutyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid is sourced from PubChem (CID 68807006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).