[(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

C29H36BF2NO3 — CID 24948307

IUPAC[(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
SMILESC[C@]12CCC3c4ccc(B(O)O)cc4CCC3C1C(CCCC(=O)NCc1ccccc1)CC2(F)F
InChIInChI=1S/C29H36BF2NO3/c1-28-15-14-24-23-13-11-22(30(35)36)16-20(23)10-12-25(24)27(28)21(17-29(28,31)32)8-5-9-26(34)33-18-19-6-3-2-4-7-19/h2-4,6-7,11,13,16,21,24-25,27,35-36H,5,8-10,12,14-15,17-18H2,1H3,(H,33,34)/t21?,24?,25?,27?,28-/m0/s1
InChIKeyIJQJVCPMLXHLBZ-NEADLBDSSA-N
MW495.42 g/mol
LogP4.57
Rot. Bonds7

About [(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

[(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 (PubChem CID 24948307) has the molecular formula C29H36BF2NO3 and a molecular weight of 495.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID24948307
Molecular FormulaC29H36BF2NO3
Molecular Weight495.42 g/mol
Exact Mass495.28
IUPAC Name[(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
SMILESC[C@]12CCC3c4ccc(B(O)O)cc4CCC3C1C(CCCC(=O)NCc1ccccc1)CC2(F)F
InChIInChI=1S/C29H36BF2NO3/c1-28-15-14-24-23-13-11-22(30(35)36)16-20(23)10-12-25(24)27(28)21(17-29(28,31)32)8-5-9-26(34)33-18-19-6-3-2-4-7-19/h2-4,6-7,11,13,16,21,24-25,27,35-36H,5,8-10,12,14-15,17-18H2,1H3,(H,33,34)/t21?,24?,25?,27?,28-/m0/s1
InChIKeyIJQJVCPMLXHLBZ-NEADLBDSSA-N
XLogP4.57
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]12CCC3c4ccc(B(O)O)cc4CCC3C1C(CCCC(=O)NCc1ccccc1)CC2(F)F.
What is the InChIKey of [(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?
The InChIKey is IJQJVCPMLXHLBZ-NEADLBDSSA-N. The full InChI is InChI=1S/C29H36BF2NO3/c1-28-15-14-24-23-13-11-22(30(35)36)16-20(23)10-12-25(24)27(28)21(17-29(28,31)32)8-5-9-26(34)33-18-19-6-3-2-4-7-19/h2-4,6-7,11,13,16,21,24-25,27,35-36H,5,8-10,12,14-15,17-18H2,1H3,(H,33,34)/t21?,24?,25?,27?,28-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 495.42 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 24948307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).