Metabolite 6'-beta-Hydroxysimvastatin

Name
6'-beta-Hydroxysimvastatin
Description
Not Available
Structure
Synonyms
Not Available
UNII
5KRT0D2FNQ
CAS number
Not Available
Weight
Average: 434.573
Monoisotopic: 434.266838944
Chemical Formula
C25H38O6
InChI Key
WJKSTNFUSXHVRJ-ZEUMIXTGSA-N
InChI
InChI=1S/C25H38O6/c1-6-24(3,4)23(28)31-20-14-25(5,29)13-16-8-7-15(2)19(22(16)20)10-9-18-11-17(26)12-21(27)30-18/h7-8,13,15,17-20,22,26,29H,6,9-12,14H2,1-5H3/t15-,17+,18+,19-,20-,22-,25+/m0/s1
IUPAC Name
(1S,3S,7S,8S,8aR)-3-hydroxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
SMILES
[H]O[C@@]1([H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])C([H])([H])[C@@]2([H])[C@]([H])(C([H])=C([H])C3=C([H])[C@](O)(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]23[H])C([H])([H])[H])C1([H])[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uxr-0019100000-ef5b2d48acbaccfa088e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001r-0309400000-e46407dfaf1e33a5d628
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-2129000000-a6b922ca804028ed84e2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-3129000000-2793c07e542d992c6d46
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9467100000-7002bdf06b582e543678
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-066r-0449100000-dd0156aeaa259abdc877
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-215.3470351
predicted
DarkChem Lite v0.1.0
[M+H]+213.1437351
predicted
DarkChem Lite v0.1.0
ChemSpider
32697850
ChEMBL
CHEMBL3544841
ZINC
ZINC000022061219
Predicted Properties
PropertyValueSource
Water Solubility0.0244 mg/mLALOGPS
logP3.39ALOGPS
logP3.15Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)14.41Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area93.06 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity119.24 m3·mol-1Chemaxon
Polarizability48.49 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon