Metabolite 3β,5α-tetrahydronorethisterone

Name

3β,5α-tetrahydronorethisterone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 302.458
Monoisotopic: 302.224580206

Chemical Formula

C₂₀H₃₀O₂

InChI Key

DPDZKJQFRFZZCW-WSIJOFGPSA-N

InChI

InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,13-18,21-22H,4-12H2,2H3/t13-,14-,15-,16+,17+,18-,19-,20-/m0/s1

IUPAC Name

(1R,3aS,3bR,5aS,7S,9aS,9bR,11aS)-1-ethynyl-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,7-diol

SMILES

[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12[H]

Reactions

Norethisterone

5α-dihydronorethisterone
- 5α-dihydronorethisterone
  
  3α,5α-tetrahydronorethisterone
- 5α-dihydronorethisterone
  
  3β,5α-tetrahydronorethisterone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udr-0089000000-28981b731e947f4af030
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0009000000-a76577484ee209977d10
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fri-0691000000-870335f510d01708e2be
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0019000000-da419ae96bb8b07031de
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uk9-0093000000-19f432bbadf064be7799
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-7a320fd1fb618f43a0b1

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	184.8087164	predicted	DarkChem Lite v0.1.0
[M-H]-	174.5527	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.9440164	predicted	DarkChem Lite v0.1.0
[M+H]+	176.44812	predicted	DeepCCS 1.0 (2019)
[M+Na]+	183.8558164	predicted	DarkChem Lite v0.1.0
[M+Na]+	182.22606	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 8578120
ChEMBL: CHEMBL3273989
ZINC: ZINC000038781249

Predicted Properties

Property	Value	Source
Water Solubility	0.00509 mg/mL	ALOGPS
logP	2.97	ALOGPS
logP	3.06	Chemaxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	17.59	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	0	Chemaxon
Refractivity	87.63 m³·mol^-1	Chemaxon
Polarizability	36.39 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 3β,5α-tetrahydronorethisterone

Structure for 3β,5α-tetrahydronorethisterone

Collision Cross Sections (CCS)