Metabolite 19-Noretiocholanolone 3-O-glucuronide

Name

19-Noretiocholanolone 3-O-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 454.56
Monoisotopic: 454.256668184

Chemical Formula

C₂₄H₃₈O₈

InChI Key

CZKNJUZKFSNGKH-IDWMMYORSA-N

InChI

InChI=1S/C24H38O8/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/h11-21,23,25-28H,2-10H2,1H3,(H,29,30)/t11-,12-,13+,14-,15-,16+,17+,18+,19+,20-,21+,23?,24+/m1/s1

IUPAC Name

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

SMILES

[H][C@@]12CC[C@H](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	splash10-03di-0090200000-8ae6b0f9d537c62644cd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0000900000-b6cef8d7d18f106ea152
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ox-0592200000-4298c459782981587698
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0py0-6187900000-190c634db4831312fe49
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a6r-7369100000-0300651c546558a606f3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6u-2917100000-47f0da8fb1049fd3d064

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	193.33961	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.08965	predicted	DeepCCS 1.0 (2019)
[M+Na]+	201.18376	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.537 mg/mL	ALOGPS
logP	1.53	ALOGPS
logP	1.45	Chemaxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.55	Chemaxon
pKa (Strongest Basic)	-0.88	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	136.68 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	112.44 m³·mol^-1	Chemaxon
Polarizability	49.58 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-Noretiocholanolone 3-O-glucuronide

Structure for 19-Noretiocholanolone 3-O-glucuronide

Collision Cross Sections (CCS)