Metabolite 7-hydroxy-3-alpha-isopravastatin

Name

7-hydroxy-3-alpha-isopravastatin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 440.533
Monoisotopic: 440.241018119

Chemical Formula

C₂₃H₃₆O₈

InChI Key

PLKGGTIQFAHZJS-PZBVETFBSA-N

InChI

InChI=1S/C23H36O8/c1-4-12(2)23(30)31-22-18(26)8-5-14-9-19(27)13(3)17(21(14)22)7-6-15(24)10-16(25)11-20(28)29/h5,9,12-13,15-18,21-22,24-27H,4,6-8,10-11H2,1-3H3,(H,28,29)/t12-,13+,15+,16+,17-,18?,21-,22-/m0/s1

IUPAC Name

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

SMILES

[H][C@@]12[C@@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H](C)C(O)=CC1=CCC(O)[C@@H]2OC(=O)[C@@H](C)CC

Reactions

Pravastatin

3-alpha-isopravastatin
- 3-alpha-isopravastatin
  
  5,6-epoxy-3-alpha-isopravastatin and 7-hydroxy-3-alpha-isopravastatin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0076-2019700000-3ead58f009af3eeb0e3f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0013900000-f807c9735165a909be3b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dl-5449400000-7dc437da414255bf0f6f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002n-0098200000-782d79ee83b6d1df25d1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-2049100000-16a98888caa5443b1ada
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-6498000000-36508986d307e84d615b

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	206.4431	predicted	DeepCCS 1.0 (2019)
[M+H]+	208.69603	predicted	DeepCCS 1.0 (2019)
[M+Na]+	214.60857	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.543 mg/mL	ALOGPS
logP	1.44	ALOGPS
logP	1.13	Chemaxon
logS	-2.9	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	115.46 m³·mol^-1	Chemaxon
Polarizability	47.11 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 7-hydroxy-3-alpha-isopravastatin

Structure for 7-hydroxy-3-alpha-isopravastatin

Collision Cross Sections (CCS)