Metabolite 19-Norandrosterone 3-O-glucuronide

Name

19-Norandrosterone 3-O-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 452.544
Monoisotopic: 452.241018119

Chemical Formula

C₂₄H₃₆O₈

InChI Key

JGNAYBFRYHOLMC-VXWKKSKOSA-N

InChI

InChI=1S/C24H36O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h11-16,18-21,23,26-28H,2-10H2,1H3,(H,29,30)/t11-,12+,13-,14+,15+,16-,18-,19-,20+,21-,23?,24-/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-{[(3aS,3bR,5aS,7R,9aS,9bR,11aS)-11a-methyl-1-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12[H])OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

Reactions

Nandrolone decanoate

Nandrolone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a73-0090400000-42480c47f243214dbc9b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0100900000-c0514baf981ae543cfbf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052o-0392200000-2ea26ab62383cc16fe7a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kdi-6396800000-bb8c69b34577f9a70b80
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a6r-9378200000-a536d60b85f7b288a7a8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-2759100000-d713d54e30fb827741fd

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	192.16982	predicted	DeepCCS 1.0 (2019)
[M+H]+	193.88637	predicted	DeepCCS 1.0 (2019)
[M+Na]+	199.97987	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.374 mg/mL	ALOGPS
logP	1.48	ALOGPS
logP	2.02	Chemaxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.55	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	133.52 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	111.61 m³·mol^-1	Chemaxon
Polarizability	48.87 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 19-Norandrosterone 3-O-glucuronide

Structure for 19-Norandrosterone 3-O-glucuronide

Collision Cross Sections (CCS)