[(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

C26H36BF2NO4 — CID 68805147

IUPAC[(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
SMILESC[C@]12CCC3c4ccc(B(O)O)cc4CCC3C1C(CCCC(=O)N1CCOCC1)CC2(F)F
InChIInChI=1S/C26H36BF2NO4/c1-25-10-9-21-20-8-6-19(27(32)33)15-17(20)5-7-22(21)24(25)18(16-26(25,28)29)3-2-4-23(31)30-11-13-34-14-12-30/h6,8,15,18,21-22,24,32-33H,2-5,7,9-14,16H2,1H3/t18?,21?,22?,24?,25-/m0/s1
InChIKeyJQWUDPYGKRUQOV-OKBNDBLBSA-N
MW475.39 g/mol
LogP3.11
Rot. Bonds5

About [(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

[(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 (PubChem CID 68805147) has the molecular formula C26H36BF2NO4 and a molecular weight of 475.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID68805147
Molecular FormulaC26H36BF2NO4
Molecular Weight475.39 g/mol
Exact Mass475.27
IUPAC Name[(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
SMILESC[C@]12CCC3c4ccc(B(O)O)cc4CCC3C1C(CCCC(=O)N1CCOCC1)CC2(F)F
InChIInChI=1S/C26H36BF2NO4/c1-25-10-9-21-20-8-6-19(27(32)33)15-17(20)5-7-22(21)24(25)18(16-26(25,28)29)3-2-4-23(31)30-11-13-34-14-12-30/h6,8,15,18,21-22,24,32-33H,2-5,7,9-14,16H2,1H3/t18?,21?,22?,24?,25-/m0/s1
InChIKeyJQWUDPYGKRUQOV-OKBNDBLBSA-N
XLogP3.11
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]12CCC3c4ccc(B(O)O)cc4CCC3C1C(CCCC(=O)N1CCOCC1)CC2(F)F.
What is the InChIKey of [(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?
The InChIKey is JQWUDPYGKRUQOV-OKBNDBLBSA-N. The full InChI is InChI=1S/C26H36BF2NO4/c1-25-10-9-21-20-8-6-19(27(32)33)15-17(20)5-7-22(21)24(25)18(16-26(25,28)29)3-2-4-23(31)30-11-13-34-14-12-30/h6,8,15,18,21-22,24,32-33H,2-5,7,9-14,16H2,1H3/t18?,21?,22?,24?,25-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 475.39 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 68805147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).