Metabolite 6-beta-hydroxy-triamcinolone

Name

6-beta-hydroxy-triamcinolone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 410.438
Monoisotopic: 410.174081372

Chemical Formula

C₂₁H₂₇FO₇

InChI Key

JMLVUNXTZIEEPY-BGGFACFZSA-N

InChI

InChI=1S/C21H27FO7/c1-18-4-3-10(24)5-13(18)14(25)6-12-11-7-15(26)21(29,17(28)9-23)19(11,2)8-16(27)20(12,18)22/h3-5,11-12,14-16,23,25-27,29H,6-9H2,1-2H3/t11-,12-,14+,15+,16-,18-,19-,20-,21-/m0/s1

IUPAC Name

(1S,2R,3aS,3bS,5R,9aS,9bR,10S,11aS)-9b-fluoro-1,2,5,10-tetrahydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

SMILES

[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@@H](O)C2=CC(=O)C=C[C@]12C

Reactions

Triamcinolone

6-beta-hydroxy-triamcinolone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0009200000-68a41bcb9aaa7446780a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0008900000-18cb170db4558f13b6ea
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0019000000-1b79761b492d4b751ef0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0009100000-529f288f0333310dca3f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4u-1195000000-a49d4c5720f3992da7f7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-1009000000-f45e4b46da5537e2f07b

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	190.31406	predicted	DeepCCS 1.0 (2019)
[M+H]+	192.20947	predicted	DeepCCS 1.0 (2019)
[M+Na]+	198.15652	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.01 mg/mL	ALOGPS
logP	0.24	ALOGPS
logP	-0.99	Chemaxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	11.75	Chemaxon
pKa (Strongest Basic)	-3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	135.29 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	100.9 m³·mol^-1	Chemaxon
Polarizability	40.61 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 6-beta-hydroxy-triamcinolone

Structure for 6-beta-hydroxy-triamcinolone

Collision Cross Sections (CCS)