Metabolite 3beta-Hydroxydesogestrel

Name

3beta-Hydroxydesogestrel

Description

Not Available

Structure

Similar Structures

Synonyms

3b-hydroxydesogestrel

UNII

G08T10WRV0

CAS number

70805-85-5

Weight

Average: 326.4724
Monoisotopic: 326.224580204

Chemical Formula

C₂₂H₃₀O₂

InChI Key

ZMLDTNLDYRJTAZ-GDLCRWSOSA-N

InChI

InChI=1S/C22H30O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,16-20,23-24H,3-4,6-11,13H2,1H3/t16-,17-,18-,19-,20+,21-,22-/m0/s1

IUPAC Name

(1R,3aS,3bS,7S,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-10-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol

SMILES

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

Reactions

Desogestrel

3beta-Hydroxydesogestrel

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0002-0291000000-d55bb650ce7d8bac311a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-30036f1a1fbbaadeb7ca
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-ed20b8c5d7dec47924a7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-7382e88f4ff7c6416dd6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002f-0962000000-35d5afaf4495fcef207f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0094000000-5ee06a515a39d8ffb24c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ou-0910000000-b0cfde99c53563e93c6d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-30036f1a1fbbaadeb7ca
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-ed20b8c5d7dec47924a7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002f-0962000000-35d5afaf4495fcef207f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-7382e88f4ff7c6416dd6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ou-0910000000-b0cfde99c53563e93c6d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0094000000-5ee06a515a39d8ffb24c

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	189.8867696	predicted	DarkChem Lite v0.1.0
[M-H]-	190.2147696	predicted	DarkChem Lite v0.1.0
[M-H]-	190.3081696	predicted	DarkChem Lite v0.1.0
[M-H]-	189.8867696	predicted	DarkChem Lite v0.1.0
[M-H]-	190.2147696	predicted	DarkChem Lite v0.1.0
[M-H]-	190.3081696	predicted	DarkChem Lite v0.1.0
[M-H]-	181.40372	predicted	DeepCCS 1.0 (2019)
[M-H]-	181.40372	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.7189696	predicted	DarkChem Lite v0.1.0
[M+H]+	190.5991696	predicted	DarkChem Lite v0.1.0
[M+H]+	190.0485696	predicted	DarkChem Lite v0.1.0
[M+H]+	189.7189696	predicted	DarkChem Lite v0.1.0
[M+H]+	190.5991696	predicted	DarkChem Lite v0.1.0
[M+H]+	190.0485696	predicted	DarkChem Lite v0.1.0
[M+H]+	183.79927	predicted	DeepCCS 1.0 (2019)
[M+H]+	183.79927	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.9675696	predicted	DarkChem Lite v0.1.0
[M+Na]+	189.6594696	predicted	DarkChem Lite v0.1.0
[M+Na]+	187.7688696	predicted	DarkChem Lite v0.1.0
[M+Na]+	188.9675696	predicted	DarkChem Lite v0.1.0
[M+Na]+	189.6594696	predicted	DarkChem Lite v0.1.0
[M+Na]+	187.7688696	predicted	DarkChem Lite v0.1.0
[M+Na]+	189.7118	predicted	DeepCCS 1.0 (2019)
[M+Na]+	189.7118	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060755
ChemSpider: 8034247

Predicted Properties

Property	Value	Source
Water Solubility	0.00816 mg/mL	ALOGPS
logP	2.97	ALOGPS
logP	3.19	Chemaxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	17.52	Chemaxon
pKa (Strongest Basic)	-1.3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	40.46 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	97.25 m³·mol^-1	Chemaxon
Polarizability	38.73 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 3beta-Hydroxydesogestrel

Structure for 3beta-Hydroxydesogestrel

Collision Cross Sections (CCS)