Metabolite Hydroxyfluoroprednisolone butyrate

Name

Hydroxyfluoroprednisolone butyrate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

1296177-38-2

Weight

Average: 464.53
Monoisotopic: 464.221031566

Chemical Formula

C₂₅H₃₃FO₇

InChI Key

KODYJDILUXBYNG-MXHGPKCJSA-N

InChI

InChI=1S/C25H33FO7/c1-4-5-21(32)33-24(20(31)13-27)9-7-15-16-11-18(29)17-10-14(28)6-8-22(17,2)25(16,26)19(30)12-23(15,24)3/h6,8,10,15-16,18-19,27,29-30H,4-5,7,9,11-13H2,1-3H3/t15-,16-,18-,19-,22-,23-,24-,25-/m0/s1

IUPAC Name

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

SMILES

[H][C@@]12CC[C@](OC(=O)CCC)(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

Difluprednate

Hydroxyfluoroprednisolone butyrate

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00os-0004900000-aac2744778e107cdffc4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0009000000-410f348c153933323892
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08fv-9008100000-d48dce2b88c7da173cf8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004j-0209400000-3b3a8bc359cce7726d4c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0292-7309200000-cd405c3867de2be8d3e3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00n0-1489200000-164ec0b7d306118f4a1e

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	205.58702	predicted	DeepCCS 1.0 (2019)
[M+H]+	207.48242	predicted	DeepCCS 1.0 (2019)
[M+Na]+	213.81631	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061149
ChemSpider: 128430737

Predicted Properties

Property	Value	Source
Water Solubility	0.0453 mg/mL	ALOGPS
logP	2.08	ALOGPS
logP	1.67	Chemaxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.37	Chemaxon
pKa (Strongest Basic)	-3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	121.13 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	117.92 m³·mol^-1	Chemaxon
Polarizability	47.94 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	Yes	Chemaxon

Metabolite Hydroxyfluoroprednisolone butyrate

Structure for Hydroxyfluoroprednisolone butyrate

Collision Cross Sections (CCS)