Metabolite 6-Hydroxyfluvastatin

Name

6-Hydroxyfluvastatin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 427.472
Monoisotopic: 427.179501104

Chemical Formula

C₂₄H₂₆FNO₅

InChI Key

WSYBZSUCJJHTIP-FDGXHLLTSA-N

InChI

InChI=1S/C24H26FNO5/c1-14(2)26-21(10-8-17(27)11-19(29)13-23(30)31)24(15-3-5-16(25)6-4-15)20-9-7-18(28)12-22(20)26/h3-10,12,14,17,19,27-29H,11,13H2,1-2H3,(H,30,31)/b10-8+/t17-,19-/m1/s1

IUPAC Name

(3R,5S,6E)-7-[3-(4-fluorophenyl)-6-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=CC=C(O)C=C12)C1=CC=C(F)C=C1

Reactions

Fluvastatin

6-Hydroxyfluvastatin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0001900000-32b58a37f6910859529b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08i0-1009800000-bbeb2f378c7b3c2a164c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01rx-0029700000-a52c5bf284d48c3ca879
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03k9-0009000000-2985249c6b0200d5ef3a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udl-0094000000-275c758605206db5565b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-3096200000-9b661ae2c405d384d430

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	203.23622	predicted	DeepCCS 1.0 (2019)
[M+H]+	205.63179	predicted	DeepCCS 1.0 (2019)
[M+Na]+	211.54431	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 8630626

Predicted Properties

Property	Value	Source
Water Solubility	0.0122 mg/mL	ALOGPS
logP	3.77	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	44.97 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 6-Hydroxyfluvastatin

Structure for 6-Hydroxyfluvastatin

Collision Cross Sections (CCS)