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

C24H34BF2NO4 — CID 68805988

IUPAC[(8R,9S,13S,14S,15R)-17,17-difluoro-15-[3-(2-methoxyethylamino)-3-oxopropyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
SMILESCOCCNC(=O)CC[C@@H]1CC(F)(F)[C@@]2(C)CC[C@@H]3c4ccc(B(O)O)cc4CC[C@H]3[C@H]12
InChIInChI=1S/C24H34BF2NO4/c1-23-10-9-19-18-7-5-17(25(30)31)13-15(18)3-6-20(19)22(23)16(14-24(23,26)27)4-8-21(29)28-11-12-32-2/h5,7,13,16,19-20,22,30-31H,3-4,6,8-12,14H2,1-2H3,(H,28,29)/t16-,19-,20-,22+,23+/m1/s1
InChIKeyCTZUFYRHVFCSMZ-VLBSGNKRSA-N
MW449.35 g/mol
LogP2.63
Rot. Bonds7

About [(8R,9S,13S,14S,15R)-17,17-difluoro-15-[3-(2-methoxyethylamino)-3-oxopropyl]-13-methyl-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-15-[3-(2-methoxyethylamino)-3-oxopropyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid (PubChem CID 68805988) has the molecular formula C24H34BF2NO4 and a molecular weight of 449.35 g/mol. Its IUPAC name is [(8R,9S,13S,14S,15R)-17,17-difluoro-15-[3-(2-methoxyethylamino)-3-oxopropyl]-13-methyl-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-15-[3-(2-methoxyethylamino)-3-oxopropyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
PubChem CID68805988
Molecular FormulaC24H34BF2NO4
Molecular Weight449.35 g/mol
Exact Mass449.25
IUPAC Name[(8R,9S,13S,14S,15R)-17,17-difluoro-15-[3-(2-methoxyethylamino)-3-oxopropyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
SMILESCOCCNC(=O)CC[C@@H]1CC(F)(F)[C@@]2(C)CC[C@@H]3c4ccc(B(O)O)cc4CC[C@H]3[C@H]12
InChIInChI=1S/C24H34BF2NO4/c1-23-10-9-19-18-7-5-17(25(30)31)13-15(18)3-6-20(19)22(23)16(14-24(23,26)27)4-8-21(29)28-11-12-32-2/h5,7,13,16,19-20,22,30-31H,3-4,6,8-12,14H2,1-2H3,(H,28,29)/t16-,19-,20-,22+,23+/m1/s1
InChIKeyCTZUFYRHVFCSMZ-VLBSGNKRSA-N
XLogP2.63
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 52.63
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'}

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

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Related Compounds

[(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
[(13S,15S)-15-[4-(benzylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 24948307
[(13S,15S)-15-[4-(diethylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 24948497
[(13S,15S)-15-[4-(cyclohexylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 24948498
[(8R,9S,13S,14S,15S)-17,17-difluoro-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 59822063
[(8R,9S,13S,14S,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 68804265
[(8R,9S,13S,14S,15S)-15-[4-(diethylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68804812
[(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
[(13S,15S)-17,17-difluoro-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68805147
[(8R,9S,13S,14S,15R)-15-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68805580
[(13S,15R)-15-[3-[(2,4-difluorophenyl)methylamino]-3-oxopropyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68805582
[(8R,9S,13S,14S,15S)-15-[4-(benzylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68805932

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,15R)-17,17-difluoro-15-[3-(2-methoxyethylamino)-3-oxopropyl]-13-methyl-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-15-[3-(2-methoxyethylamino)-3-oxopropyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid (CID 68805988) is [(8R,9S,13S,14S,15R)-17,17-difluoro-15-[3-(2-methoxyethylamino)-3-oxopropyl]-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 [(8R,9S,13S,14S,15R)-17,17-difluoro-15-[3-(2-methoxyethylamino)-3-oxopropyl]-13-methyl-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-15-[3-(2-methoxyethylamino)-3-oxopropyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid is COCCNC(=O)CC[C@@H]1CC(F)(F)[C@@]2(C)CC[C@@H]3c4ccc(B(O)O)cc4CC[C@H]3[C@H]12.
What is the InChIKey of [(8R,9S,13S,14S,15R)-17,17-difluoro-15-[3-(2-methoxyethylamino)-3-oxopropyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?
The InChIKey is CTZUFYRHVFCSMZ-VLBSGNKRSA-N. The full InChI is InChI=1S/C24H34BF2NO4/c1-23-10-9-19-18-7-5-17(25(30)31)13-15(18)3-6-20(19)22(23)16(14-24(23,26)27)4-8-21(29)28-11-12-32-2/h5,7,13,16,19-20,22,30-31H,3-4,6,8-12,14H2,1-2H3,(H,28,29)/t16-,19-,20-,22+,23+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,15R)-17,17-difluoro-15-[3-(2-methoxyethylamino)-3-oxopropyl]-13-methyl-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-15-[3-(2-methoxyethylamino)-3-oxopropyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid has a molecular weight of 449.35 g/mol, XLogP of 2.63, 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,15R)-17,17-difluoro-15-[3-(2-methoxyethylamino)-3-oxopropyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid is sourced from PubChem (CID 68805988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).