Metabolite 17-desacetylnorgestimate

Name

17-desacetylnorgestimate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

UM2XKY25DH

CAS number

Not Available

Weight

Average: 327.468
Monoisotopic: 327.219829178

Chemical Formula

C₂₁H₂₉NO₂

InChI Key

ISHXLNHNDMZNMC-VTKCIJPMSA-N

InChI

InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15+/t16-,17+,18+,19-,20-,21-/m0/s1

IUPAC Name

(1R,3aS,3bR,7E,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-7-(hydroxyimino)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-ol

SMILES

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

Reactions

Norgestimate

17-desacetylnorgestimate
- 17-desacetylnorgestimate
  
  Norgestrel
  - Norgestrel
    
    Norgestrel Glucuronide Metabolite (Met9)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-e91c56b6b8ff8e9e4233
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-cfb46c4006993b1162a5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-07fr-0984000000-f6f2b97c37408b0eb108
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056s-0029000000-6ff4af9f3ff08dfd2180
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0564-0094000000-061c7dc1952d22fe5070
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03y1-0900000000-0cfe8375d5a05686b01c

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	192.6152286	predicted	DarkChem Lite v0.1.0
[M-H]-	179.9763	predicted	DeepCCS 1.0 (2019)
[M+H]+	190.4920286	predicted	DarkChem Lite v0.1.0
[M+H]+	181.87173	predicted	DeepCCS 1.0 (2019)
[M+Na]+	187.64966	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 7843336
BindingDB: 50103633
ChEMBL: CHEMBL1200807
ZINC: ZINC000003973186

Predicted Properties

Property	Value	Source
Water Solubility	0.00605 mg/mL	ALOGPS
logP	3.18	ALOGPS
logP	3.67	Chemaxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.47	Chemaxon
pKa (Strongest Basic)	3.12	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	52.82 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	95.85 m³·mol^-1	Chemaxon
Polarizability	38.41 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 17-desacetylnorgestimate

Structure for 17-desacetylnorgestimate

Collision Cross Sections (CCS)