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3Alpha-Hydroxy Pravastatin Lactone

CAT: 0572-TRC-H952300-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H952300-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
85798-96-5
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
CC[C@H](C)C(=O)O[C@H]1CC=CC2=C[C@@H](O)[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Molecular Formula
C23 H34 O6
Molecular Weight
406.51
InChI
InChI=1S/C23H34O6/c1-4-13(2)23(27)29-20-7-5-6-15-10-19(25)14(3)18(22(15)20)9-8-17-11-16(24)12-21(26)28-17/h5-6,10,13-14,16-20,22,24-25H,4,7-9,11-12H2,1-3H3/t13-,14+,16+,17+,18-,19+,20-,22-/m0/s1
Additionnal Information
IUPAC name: [(1S,6S,7R,8S,8aR)-6-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

3a-Hydroxy Pravastatin Lactone
CAS Number85798-96-5
PubChem CID29981992
IUPAC Name[(1S,6S,7R,8S,8aR)-6-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
Molecular FormulaC23H34O6
Molecular Weight406.5
XLogP2.5
Topological Polar Surface Area93.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity668
SMILES
CC[C@H](C)C(=O)O[C@H]1CC=CC2=C[C@H]([C@@H]([C@@H]([C@@H]12)CC[C@@H]3C[C@H](CC(=O)O3)O)C)O
InChI
InChI=1S/C23H34O6/c1-4-13(2)23(27)29-20-7-5-6-15-10-19(25)14(3)18(22(15)20)9-8-17-11-16(24)12-21(26)28-17/h5-6,10,13-14,16-20,22,24-25H,4,7-9,11-12H2,1-3H3/t13-,14+,16+,17+,18-,19+,20-,22-/m0/s1
InChIKey
JCXABYACWXHFQQ-YMUQFYNDSA-N
Chemical Structure
2D Structure
2D structure of 3a-Hydroxy Pravastatin Lactone
CAS: 85798-96-5
CID: 29981992
Formula: C23H34O6
MW: 406.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.5
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass406.23553880
Monoisotopic Mass406.23553880
Topological Polar Surface Area93.1 Ų
Heavy Atom Count29
Formal Charge0
Complexity668
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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