Metabolite Desacylpravastatin

Name

Desacylpravastatin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

4411KHU5T3

CAS number

Not Available

Weight

Average: 320.385
Monoisotopic: 320.162373873

Chemical Formula

C₁₈H₂₄O₅

InChI Key

STGSFABFWFDJSQ-SRMUXQRQSA-N

InChI

InChI=1S/C18H24O5/c1-11-2-3-12-8-13(19)5-7-17(12)16(11)6-4-14(20)9-15(21)10-18(22)23/h2-3,5,7-8,11,14-16,19-21H,4,6,9-10H2,1H3,(H,22,23)/t11-,14+,15+,16-/m0/s1

IUPAC Name

(3R,5R)-3,5-dihydroxy-7-[(1S,2S)-6-hydroxy-2-methyl-1,2-dihydronaphthalen-1-yl]heptanoic acid

SMILES

C[C@H]1C=CC2=CC(O)=CC=C2[C@H]1CC[C@@H](O)C[C@@H](O)CC(O)=O

Reactions

Pravastatin

Desacylpravastatin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0809000000-83f1f23238b5f8ff879c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-066r-1049000000-944870b4aaa8cb7a5dc9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-5912000000-d0facd58455288bb1784
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-5192000000-5735f841075f73e32175
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9521000000-acda3fc95458ba55765e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-1a702a1be278d93d512a

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	176.24362	predicted	DeepCCS 1.0 (2019)
[M+H]+	178.60162	predicted	DeepCCS 1.0 (2019)
[M+Na]+	185.2589	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 34984369
ZINC: ZINC000065740382

Predicted Properties

Property	Value	Source
Water Solubility	0.102 mg/mL	ALOGPS
logP	2.1	ALOGPS
logP	2.07	Chemaxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	4.18	Chemaxon
pKa (Strongest Basic)	-2.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	97.99 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	88.15 m³·mol^-1	Chemaxon
Polarizability	34.33 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 Desacylpravastatin

Structure for Desacylpravastatin

Collision Cross Sections (CCS)