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Dalvastatin active metabolite

CAT: 0931-T202744-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T202744-01Size:10 mg
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CAS Number
153042-95-6
Bioactivity
Dalvastatin is a synthetic inhibitor of HMG-CoA reductase.
Smiles
C(=C/[C@@H](C[C@@H](CC(O)=O)O)O)\C1=C(CC(C)(C)CC1(C)C)C2=CC(C)=C(F)C=C2
Molecular Formula
C24H33FO4
Molecular Weight
404.52
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Dalvastatin active metabolite
CAS Number153042-95-6
PubChem CID101607438
IUPAC Name(E,3S,5R)-7-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoic acid
Molecular FormulaC24H33FO4
Molecular Weight404.5
XLogP4.2
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity649
SMILES
CC1=C(C=CC(=C1)C2=C(C(CC(C2)(C)C)(C)C)/C=C/[C@@H](C[C@@H](CC(=O)O)O)O)F
InChI
InChI=1S/C24H33FO4/c1-15-10-16(6-9-21(15)25)19-13-23(2,3)14-24(4,5)20(19)8-7-17(26)11-18(27)12-22(28)29/h6-10,17-18,26-27H,11-14H2,1-5H3,(H,28,29)/b8-7+/t17-,18-/m0/s1
InChIKey
ZZIWKZGLXPJEJV-VUOWKATKSA-N
Chemical Structure
2D Structure
2D structure of Dalvastatin active metabolite
CAS: 153042-95-6
CID: 101607438
Formula: C24H33FO4
MW: 404.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.5
XLogP34.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass404.23628769
Monoisotopic Mass404.23628769
Topological Polar Surface Area77.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity649
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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