Metabolite Oxabolone

Name

Oxabolone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 290.403
Monoisotopic: 290.188194697

Chemical Formula

C₁₈H₂₆O₃

InChI Key

GXHBCWCMYVTJOW-YGRHGMIBSA-N

InChI

InChI=1S/C18H26O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h10-12,14,16,20-21H,2-9H2,1H3/t10-,11-,12-,14+,16+,18+/m1/s1

IUPAC Name

(1S,2R,10R,11S,14S,15S)-6,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

SMILES

[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C(O)=C3CC[C@@]21[H]

Reactions

Oxabolone cipionate

Oxabolone
- Oxabolone
  
  4-Hydroxyestr-4-en-3,17-dione (M2)
- Oxabolone
  
  4-Hydroxyestran-3,17-dione (M1)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006x-0090000000-05c04dd059d18baec89d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-d4779a402cad717ef281
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-4f8ff55b3a7b8f0a2375
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0103-0950000000-975c73a4ac2cf82e3513
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0079-0190000000-4bec330431b6a12de073
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002r-0900000000-d6c4ff1bb5212b9a036e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006x-0090000000-05c04dd059d18baec89d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-d4779a402cad717ef281
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-4f8ff55b3a7b8f0a2375
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0103-0950000000-975c73a4ac2cf82e3513
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0079-0190000000-4bec330431b6a12de073
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002r-0900000000-d6c4ff1bb5212b9a036e
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	174.74171	predicted	DeepCCS 1.0 (2019)
[M-H]-	174.74171	predicted	DeepCCS 1.0 (2019)
[M+H]+	176.80077	predicted	DeepCCS 1.0 (2019)
[M+H]+	176.80077	predicted	DeepCCS 1.0 (2019)
[M+Na]+	182.71329	predicted	DeepCCS 1.0 (2019)
[M+Na]+	182.71329	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 16736429
ChEBI: 135210
Wikipedia: Oxabolone

Predicted Properties

Property	Value	Source
Water Solubility	0.0883 mg/mL	ALOGPS
logP	1.95	ALOGPS
logP	2.55	Chemaxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.3	Chemaxon
pKa (Strongest Basic)	-0.88	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	57.53 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	81.92 m³·mol^-1	Chemaxon
Polarizability	33.23 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Oxabolone

Structure for Oxabolone

Collision Cross Sections (CCS)