Metabolite 5-OH-fluvastatin

Name

5-OH-fluvastatin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 427.4653
Monoisotopic: 427.179501152

Chemical Formula

C₂₄H₂₆FNO₅

InChI Key

YCXJQQVRCVXLTP-CLFQVBOOSA-N

InChI

InChI=1S/C24H26FNO5/c1-14(2)26-21-9-7-18(28)12-20(21)24(15-3-5-16(25)6-4-15)22(26)10-8-17(27)11-19(29)13-23(30)31/h3-10,12,14,17,19,27-29H,11,13H2,1-2H3,(H,30,31)/b10-8+/t17-,19-/m0/s1

IUPAC Name

(3S,5R,6E)-7-[3-(4-fluorophenyl)-5-hydroxy-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid

SMILES

CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=C1C=CC(O)=C2)C1=CC=C(F)C=C1

Reactions

Fluvastatin

5-OH-fluvastatin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-006x-8059300000-0d73c44045067200f971
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0002900000-ff01ecb65b5cead547ba
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08i0-1009700000-0f6560ea37f7f46eb60f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01r6-0019600000-d1335113d824bd5cfb40
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03k9-0009000000-49a77d55aac8bb5a841b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udl-0094000000-3e849c7eb1ad4d5ed58c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-3097100000-ee9086d908927325fb0a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0002900000-ff01ecb65b5cead547ba
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08i0-1009700000-0f6560ea37f7f46eb60f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01r6-0019600000-d1335113d824bd5cfb40
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03k9-0009000000-49a77d55aac8bb5a841b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udl-0094000000-3e849c7eb1ad4d5ed58c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-3097100000-ee9086d908927325fb0a

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	217.0396857	predicted	DarkChem Lite v0.1.0
[M-H]-	217.0396857	predicted	DarkChem Lite v0.1.0
[M-H]-	200.77843	predicted	DeepCCS 1.0 (2019)
[M-H]-	200.77843	predicted	DeepCCS 1.0 (2019)
[M+H]+	219.5586857	predicted	DarkChem Lite v0.1.0
[M+H]+	219.5586857	predicted	DarkChem Lite v0.1.0
[M+H]+	203.174	predicted	DeepCCS 1.0 (2019)
[M+H]+	203.174	predicted	DeepCCS 1.0 (2019)
[M+Na]+	217.2713857	predicted	DarkChem Lite v0.1.0
[M+Na]+	217.2713857	predicted	DarkChem Lite v0.1.0
[M+Na]+	209.08653	predicted	DeepCCS 1.0 (2019)
[M+Na]+	209.08653	predicted	DeepCCS 1.0 (2019)

External Links

ChEBI: 184169

Predicted Properties

Property	Value	Source
Water Solubility	0.0125 mg/mL	ALOGPS
logP	3.76	ALOGPS
logP	3.52	Chemaxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.54	Chemaxon
pKa (Strongest Basic)	-2.8	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	102.92 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	116.84 m³·mol^-1	Chemaxon
Polarizability	44.86 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 5-OH-fluvastatin

Structure for 5-OH-fluvastatin

Collision Cross Sections (CCS)