Metabolite Etonogestrel sulfate

Name

Etonogestrel sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 432.62
Monoisotopic: 432.233430813

Chemical Formula

C₂₅H₃₆O₄S

InChI Key

XPFFKJZMWPWGPI-PKNGDCBJSA-N

InChI

InChI=1S/C25H36O4S/c1-6-24-15-17(5)23-20-11-9-19(29-30(27,28)16(3)4)14-18(20)8-10-21(23)22(24)12-13-25(24,26)7-2/h2,14,16,19-23,26H,5-6,8-13,15H2,1,3-4H3/t19?,20-,21-,22-,23+,24-,25-/m0/s1

IUPAC Name

(1R,3aS,3bS,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-1-hydroxy-10-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl propane-2-sulfonate

SMILES

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

Reactions

Etonogestrel

Etonogestrel sulfate

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0002900000-d240df58180acb7cda07
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0000900000-abe1d9d2a2a2dee90730
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000f-0192000000-c26d6b773ff82dc93b10
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0api-0985100000-18708c1fd3d82d01e86c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0102900000-b126f9e6d2e3f0702564
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0089-5519600000-c70e232bb44dde625095

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	205.18944	predicted	DeepCCS 1.0 (2019)
[M+H]+	207.08487	predicted	DeepCCS 1.0 (2019)
[M+Na]+	212.77252	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00472 mg/mL	ALOGPS
logP	3.25	ALOGPS
logP	4.2	Chemaxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	17.99	Chemaxon
pKa (Strongest Basic)	-1.5	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	63.6 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	119.42 m³·mol^-1	Chemaxon
Polarizability	49.12 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 Etonogestrel sulfate

Structure for Etonogestrel sulfate

Collision Cross Sections (CCS)