Metabolite Triol pravastatin

Name

Triol pravastatin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 458.548
Monoisotopic: 458.251582804

Chemical Formula

C₂₃H₃₈O₉

InChI Key

WELRIRULFRCLGJ-SZKHFFEUSA-N

InChI

InChI=1S/C23H38O9/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/h9,11-16,18-19,21-22,24-27,30H,4-8,10H2,1-3H3,(H,28,29)/t11-,12+,13+,14+,15-,16?,18-,19-,21+,22?/m0/s1

IUPAC Name

(3R,5R)-7-[(1R,2R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

SMILES

[H][C@]12[C@H](C[C@H](O)C(O)C1C=C(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	splash10-0a4i-0029200000-7098effa05ecaad16659
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052b-5007900000-018ff726586539b84d1b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0095100000-2df9481890f4c9c75f65
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-8109300000-b3e8095084828d85755d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-5597100000-50840d658cc46568b137
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4r-7129500000-66e6d42a293eef778754

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	209.78413	predicted	DeepCCS 1.0 (2019)
[M+H]+	212.02255	predicted	DeepCCS 1.0 (2019)
[M+Na]+	217.76656	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 56710

Predicted Properties

Property	Value	Source
Water Solubility	1.51 mg/mL	ALOGPS
logP	0.15	ALOGPS
logP	0.15	Chemaxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.17	Chemaxon
pKa (Strongest Basic)	-2.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	164.75 Å²	Chemaxon
Rotatable Bond Count	11	Chemaxon
Refractivity	116.16 m³·mol^-1	Chemaxon
Polarizability	48.79 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Triol pravastatin

Structure for Triol pravastatin

Collision Cross Sections (CCS)