Metabolite 3'(S)-hydroxy-pravastatin

Name

3'(S)-hydroxy-pravastatin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

UIZ563U66V

CAS number

Not Available

Weight

Average: 440.533
Monoisotopic: 440.241018119

Chemical Formula

C₂₃H₃₆O₈

InChI Key

ASZMMNUWSMFMJO-IRYSGDAYSA-N

InChI

InChI=1S/C23H36O8/c1-12-4-5-15-8-17(26)10-20(31-23(30)13(2)14(3)24)22(15)19(12)7-6-16(25)9-18(27)11-21(28)29/h4-5,8,12-14,16-20,22,24-27H,6-7,9-11H2,1-3H3,(H,28,29)/t12-,13-,14?,16+,17+,18+,19-,20-,22-/m0/s1

IUPAC Name

(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-8-{[(2S)-3-hydroxy-2-methylbutanoyl]oxy}-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

SMILES

[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)C(C)O

Reactions

Pravastatin

3'(S)-hydroxy-pravastatin
- 3'(S)-hydroxy-pravastatin
  
  3'(S)-hydroxy-pravastatin-tetranor

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006x-0019800000-04bfa36b8b28da2544cc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-9224400000-6dce85b2fbb5c2cf6a60
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006t-9022000000-a015b918e9ab59d7e402
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05i3-3269300000-84efcec28f2d2456dae9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dl-8169400000-cd283f622a3a84da7be8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00te-3976000000-85e938d9f81a03df91df

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	208.01564	predicted	DeepCCS 1.0 (2019)
[M+H]+	210.25056	predicted	DeepCCS 1.0 (2019)
[M+Na]+	216.00275	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 32701204

Predicted Properties

Property	Value	Source
Water Solubility	0.398 mg/mL	ALOGPS
logP	0.77	ALOGPS
logP	0.34	Chemaxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.21	Chemaxon
pKa (Strongest Basic)	-2.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	144.52 Å²	Chemaxon
Rotatable Bond Count	11	Chemaxon
Refractivity	115.19 m³·mol^-1	Chemaxon
Polarizability	46.9 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 3'(S)-hydroxy-pravastatin

Structure for 3'(S)-hydroxy-pravastatin

Collision Cross Sections (CCS)