[(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

C26H38BF2NO3 — CID 24948497

IUPAC[(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
SMILESCCN(CC)C(=O)CCCC1CC(F)(F)[C@@]2(C)CCC3c4ccc(B(O)O)cc4CCC3C12
InChIInChI=1S/C26H38BF2NO3/c1-4-30(5-2)23(31)8-6-7-18-16-26(28,29)25(3)14-13-21-20-12-10-19(27(32)33)15-17(20)9-11-22(21)24(18)25/h10,12,15,18,21-22,24,32-33H,4-9,11,13-14,16H2,1-3H3/t18?,21?,22?,24?,25-/m0/s1
InChIKeyOVWFEAWXBZHHPK-OKBNDBLBSA-N
MW461.40 g/mol
LogP4.12
Rot. Bonds7

About [(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

[(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 (PubChem CID 24948497) has the molecular formula C26H38BF2NO3 and a molecular weight of 461.40 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID24948497
Molecular FormulaC26H38BF2NO3
Molecular Weight461.40 g/mol
Exact Mass461.29
IUPAC Name[(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
SMILESCCN(CC)C(=O)CCCC1CC(F)(F)[C@@]2(C)CCC3c4ccc(B(O)O)cc4CCC3C12
InChIInChI=1S/C26H38BF2NO3/c1-4-30(5-2)23(31)8-6-7-18-16-26(28,29)25(3)14-13-21-20-12-10-19(27(32)33)15-17(20)9-11-22(21)24(18)25/h10,12,15,18,21-22,24,32-33H,4-9,11,13-14,16H2,1-3H3/t18?,21?,22?,24?,25-/m0/s1
InChIKeyOVWFEAWXBZHHPK-OKBNDBLBSA-N
XLogP4.12
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCN(CC)C(=O)CCCC1CC(F)(F)[C@@]2(C)CCC3c4ccc(B(O)O)cc4CCC3C12.
What is the InChIKey of [(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?
The InChIKey is OVWFEAWXBZHHPK-OKBNDBLBSA-N. The full InChI is InChI=1S/C26H38BF2NO3/c1-4-30(5-2)23(31)8-6-7-18-16-26(28,29)25(3)14-13-21-20-12-10-19(27(32)33)15-17(20)9-11-22(21)24(18)25/h10,12,15,18,21-22,24,32-33H,4-9,11,13-14,16H2,1-3H3/t18?,21?,22?,24?,25-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 461.40 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 24948497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).