Metabolite Monodemethylated mifepristone

Name

Monodemethylated mifepristone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

K1P8OGJ86J

CAS number

Not Available

Weight

Average: 415.577
Monoisotopic: 415.251129307

Chemical Formula

C₂₈H₃₃NO₂

InChI Key

IBLXOBHABOVXDY-WKWWZUSTSA-N

InChI

InChI=1S/C28H33NO2/c1-4-14-28(31)15-13-25-23-11-7-19-16-21(30)10-12-22(19)26(23)24(17-27(25,28)2)18-5-8-20(29-3)9-6-18/h5-6,8-9,16,23-25,29,31H,7,10-13,15,17H2,1-3H3/t23-,24+,25-,27-,28-/m0/s1

IUPAC Name

(1S,3aS,3bS,10R,11aS)-1-hydroxy-11a-methyl-10-[4-(methylamino)phenyl]-1-(prop-1-yn-1-yl)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

SMILES

[H]O[C@@]1(C#CC([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]3([H])C(=C4C(=C([H])C(=O)C([H])([H])C4([H])[H])C([H])([H])C3([H])[H])[C@@]([H])(C3=C([H])C([H])=C(NC([H])([H])[H])C([H])=C3[H])C([H])([H])[C@]12C([H])([H])[H]

Reactions

Mifepristone

Monodemethylated mifepristone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0002900000-f5f590bd7477bde79388
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0000900000-fd83185d5e672961407e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00l2-0649200000-905f17767f8781c5ff20
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0001900000-e1abb4262a34bf85a1b1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02tc-0069200000-2f8bb59c19a431db2105
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ea-0942000000-65b9a356a4e065c6abd1

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	219.7222975	predicted	DarkChem Lite v0.1.0
[M-H]-	180.18828	predicted	DeepCCS 1.0 (2019)
[M+H]+	219.3191975	predicted	DarkChem Lite v0.1.0
[M+H]+	182.01317	predicted	DeepCCS 1.0 (2019)
[M+Na]+	219.6841975	predicted	DarkChem Lite v0.1.0
[M+Na]+	187.91466	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 8246002
BindingDB: 50292750
ChEMBL: CHEMBL1608
ZINC: ZINC000005137928

Predicted Properties

Property	Value	Source
Water Solubility	0.00262 mg/mL	ALOGPS
logP	5.21	ALOGPS
logP	4.5	Chemaxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.87	Chemaxon
pKa (Strongest Basic)	4.64	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	49.33 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	128.35 m³·mol^-1	Chemaxon
Polarizability	48.68 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Monodemethylated mifepristone

Structure for Monodemethylated mifepristone

Collision Cross Sections (CCS)