Metabolite Etonogestrel glucuronide

Name

Etonogestrel glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 474.594
Monoisotopic: 474.261753564

Chemical Formula

C₂₇H₃₈O₇

InChI Key

GYFDANWSXHVECM-NIMAITSPSA-N

InChI

InChI=1S/C27H38O7/c1-4-26-13-14(3)20-17-9-7-16(33-25-23(30)21(28)22(29)24(31)34-25)12-15(17)6-8-18(20)19(26)10-11-27(26,32)5-2/h2,12,16-25,28-32H,3-4,6-11,13H2,1H3/t16?,17-,18-,19-,20+,21?,22?,23?,24?,25?,26-,27-/m0/s1

IUPAC Name

6-{[(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]oxy}oxane-2,3,4,5-tetrol

SMILES

[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(OC4OC(O)C(O)C(O)C4O)C=C3CC[C@@]21[H]

Reactions

Etonogestrel

Etonogestrel glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0003900000-e83026314b67841e9b3d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0000900000-46538bd0bb58f488a74c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05i3-6508900000-22ca76f7a85e5828eaef
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-0598000000-d471e19da6077696bf5c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0329200000-9e2c3b3f4f57e7c029a0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0309100000-8aa340b8034ea873b5f2

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	200.06627	predicted	DeepCCS 1.0 (2019)
[M+H]+	201.89117	predicted	DeepCCS 1.0 (2019)
[M+Na]+	207.497	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0368 mg/mL	ALOGPS
logP	1.15	ALOGPS
logP	1.69	Chemaxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.22	Chemaxon
pKa (Strongest Basic)	-1.5	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	119.61 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	124.73 m³·mol^-1	Chemaxon
Polarizability	52.41 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Etonogestrel glucuronide

Structure for Etonogestrel glucuronide

Collision Cross Sections (CCS)