Metabolite Δ1-cortienic acid etabonate (PJ-91)

Name

Δ1-cortienic acid etabonate (PJ-91)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 418.486
Monoisotopic: 418.199153306

Chemical Formula

C₂₃H₃₀O₇

InChI Key

CCMMQGHLQQKWOY-AEEKUNOISA-N

InChI

InChI=1S/C23H30O7/c1-4-29-20(28)30-23(19(26)27)10-8-16-15-6-5-13-11-14(24)7-9-21(13,2)18(15)17(25)12-22(16,23)3/h7,9,11,15-18,25H,4-6,8,10,12H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,21?,22?,23-/m0/s1

IUPAC Name

(1R,3aS,3bS,9bS,10S)-1-[(ethoxycarbonyl)oxy]-10-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1-carboxylic acid

SMILES

[H][C@@]12CC[C@](OC(=O)OCC)(C(O)=O)C1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=CC12C

Reactions

Loteprednol etabonate

Δ1-cortienic acid etabonate (PJ-91)
- Δ1-cortienic acid etabonate (PJ-91)
  
  Δ1-cortienic acid (PJ-90)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0128900000-5111e7fd4b64f5dc8b65
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-9000000000-714257f547d122c36c59
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001r-3090000000-149dc509eaa14fa99db1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gb9-0967700000-61643496c9f8a7a4e31f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9044000000-17cef031b68ec557d029
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05tf-0921000000-8443df13af075c00d67e

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	201.241	predicted	DeepCCS 1.0 (2019)
[M+H]+	203.44386	predicted	DeepCCS 1.0 (2019)
[M+Na]+	210.62593	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0497 mg/mL	ALOGPS
logP	2.57	ALOGPS
logP	3.18	Chemaxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.91	Chemaxon
pKa (Strongest Basic)	-2.9	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	110.13 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	108.76 m³·mol^-1	Chemaxon
Polarizability	43.97 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 Δ1-cortienic acid etabonate (PJ-91)

Structure for Δ1-cortienic acid etabonate (PJ-91)

Collision Cross Sections (CCS)