Metabolite 15beta-hydroxycyproterone acetate

Name

15beta-hydroxycyproterone acetate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 432.937
Monoisotopic: 432.170351745

Chemical Formula

C₂₄H₂₉ClO₅

InChI Key

HRANPRDGABOKNQ-RXHWKJIASA-N

InChI

InChI=1S/C24H29ClO5/c1-11(26)24(30-12(2)27)10-20(29)21-14-8-18(25)17-9-19(28)13-7-16(13)23(17,4)15(14)5-6-22(21,24)3/h8-9,13-16,20-21,29H,5-7,10H2,1-4H3/t13?,14-,15+,16?,20?,21-,22+,23+,24+/m1/s1

IUPAC Name

(1S,2S,11R,12S,15R,16S)-15-acetyl-9-chloro-13-hydroxy-2,16-dimethyl-6-oxopentacyclo[9.7.0.0^{2,8}.0^{3,5}.0^{12,16}]octadeca-7,9-dien-15-yl acetate

SMILES

CC(=O)O[C@@]1(CC(O)[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C5CC5[C@]4(C)[C@H]3CC[C@]12C)C(C)=O

Reactions

Cyproterone acetate

15beta-hydroxycyproterone acetate

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0udi-1039000000-d7c7f25fd9c59f9e962d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0003900000-49cc3fd6924b54385f44
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-3004900000-2fff6e2dbd2d8501dc94
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00lu-0239300000-17b1ec7b1a302480795f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ab9-8009000000-e0d7712c932eae3f8d47
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-0ab963f05ef580d9a473
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00fr-7497300000-db9fdf73a4a2f2a0698e

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	207.3582112	predicted	DarkChem Lite v0.1.0
[M-H]-	192.8549	predicted	DeepCCS 1.0 (2019)
[M+H]+	207.5500112	predicted	DarkChem Lite v0.1.0
[M+H]+	195.04442	predicted	DeepCCS 1.0 (2019)
[M+Na]+	207.4083112	predicted	DarkChem Lite v0.1.0
[M+Na]+	200.95692	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060708
ChemSpider: 170395

Predicted Properties

Property	Value	Source
Water Solubility	0.00417 mg/mL	ALOGPS
logP	3.02	ALOGPS
logP	2.26	Chemaxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.79	Chemaxon
pKa (Strongest Basic)	-2.9	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	80.67 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	113.36 m³·mol^-1	Chemaxon
Polarizability	45.43 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 15beta-hydroxycyproterone acetate

Structure for 15beta-hydroxycyproterone acetate

Collision Cross Sections (CCS)