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

Name

3'(S)-hydroxy-pravastatin-tetranor

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 354.443
Monoisotopic: 354.204238686

Chemical Formula

C₁₉H₃₀O₆

InChI Key

STDLGCJBEGOGQS-KXRDOHBWSA-N

InChI

InChI=1S/C19H30O6/c1-10-4-5-13-8-14(21)9-16(25-19(24)11(2)12(3)20)18(13)15(10)6-7-17(22)23/h4-5,8,10-12,14-18,20-23H,6-7,9H2,1-3H3/t10-,11-,12?,14+,15-,16-,18-/m0/s1

IUPAC Name

(1S,3S,7S,8S,8aR)-8-(3,3-dihydroxypropyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-3-hydroxy-2-methylbutanoate

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-0097000000-a05a7685df1cfeca4cac
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-3092000000-6ac8f4175911cb2b461f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-9123000000-0f2c77540648d8dfecdd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006t-9020000000-e4846708f195347d7f60
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-059i-2790000000-a518d483e3505b662bad
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fki-4191000000-81640316e1a0e9f68164

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.11024	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.50581	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.41835	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.16 mg/mL	ALOGPS
logP	0.31	ALOGPS
logP	0.54	Chemaxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	12.56	Chemaxon
pKa (Strongest Basic)	-2.8	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	107.22 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	95.05 m³·mol^-1	Chemaxon
Polarizability	38.36 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-tetranor

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

Collision Cross Sections (CCS)