Metabolite 3-keto-5,6-diol pravastatin

Name

3-keto-5,6-diol pravastatin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 456.532
Monoisotopic: 456.235932739

Chemical Formula

C₂₃H₃₆O₉

InChI Key

VKSSPFIYGDONNR-AKRQAXCHSA-N

InChI

InChI=1S/C23H36O9/c1-4-11(2)23(31)32-19-10-18(27)22(30)16-9-17(26)12(3)15(21(16)19)6-5-13(24)7-14(25)8-20(28)29/h9,11-15,18-19,21-22,24-25,27,30H,4-8,10H2,1-3H3,(H,28,29)/t11-,12+,13+,14+,15-,18-,19-,21+,22?/m0/s1

IUPAC Name

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

SMILES

[H][C@]12[C@H](C[C@H](O)C(O)C1=CC(=O)[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC

Reactions

Pravastatin

Triol pravastatin
- Triol pravastatin
  
  3-keto-5,6-diol pravastatin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0049300000-b4c86218694891adf6d8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4j-5005900000-ff104bdac51078c6ee74
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0094100000-299a70d7c46928be0ab9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006y-9107300000-9b05d50ea6e4a71b7339
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-4296200000-a7b6b0baac825994b705
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4u-7019400000-9a90745fc47a80767b39

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	208.87718	predicted	DeepCCS 1.0 (2019)
[M+H]+	211.05121	predicted	DeepCCS 1.0 (2019)
[M+Na]+	216.85327	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.36 mg/mL	ALOGPS
logP	0.42	ALOGPS
logP	0.37	Chemaxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.21	Chemaxon
pKa (Strongest Basic)	-2.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	161.59 Å²	Chemaxon
Rotatable Bond Count	11	Chemaxon
Refractivity	114.49 m³·mol^-1	Chemaxon
Polarizability	47.48 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-keto-5,6-diol pravastatin

Structure for 3-keto-5,6-diol pravastatin

Collision Cross Sections (CCS)