Metabolite 2-hydroxydesogestrel

Name

2-hydroxydesogestrel

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 326.48
Monoisotopic: 326.224580206

Chemical Formula

C₂₂H₃₀O₂

InChI Key

OAJXJBAOKDVIQW-KSVDVDHBSA-N

InChI

InChI=1S/C22H30O2/c1-4-16-13(3)20-17(18-10-11-22(24,5-2)21(16)18)9-7-14-6-8-15(23)12-19(14)20/h2,6,15-21,23-24H,3-4,7-12H2,1H3/t15?,16-,17+,18+,19+,20+,21?,22+/m1/s1

IUPAC Name

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

SMILES

[H][C@@]12CC[C@@](O)(C#C)C1[C@H](CC)C(=C)[C@]1([H])[C@@]3([H])CC(O)CC=C3CC[C@@]21[H]

Reactions

Desogestrel

2-hydroxydesogestrel

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-0059000000-8ed9f958fca63bdce32e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-027e6cf9ad351a68cb4f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0019000000-6faa1f42efb01865e138
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056r-1489000000-f4145cffb428eb73f4bd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ars-1091000000-55322720a819ea203f43
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4j-1290000000-4271b5d63680ed74e82f

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	180.16814	predicted	DeepCCS 1.0 (2019)
[M+H]+	182.30942	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.93678	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00834 mg/mL	ALOGPS
logP	3.13	ALOGPS
logP	2.94	Chemaxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	17.41	Chemaxon
pKa (Strongest Basic)	-1.2	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	97.55 m³·mol^-1	Chemaxon
Polarizability	38.5 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 2-hydroxydesogestrel

Structure for 2-hydroxydesogestrel

Collision Cross Sections (CCS)