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Purpuride

CAT: 0013-GTR19231661-05Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19231661-05Size:5 mg
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Description
Purpuride (CAS 41411-07-8) is a natural product suitable for use as an analytical reference standard. It is utilized in biochemical research, including in vitro studies investigating its biological activities.
CAS Number
41411-07-8
Field of Research
Infectious Disease & Virology
Smiles
[H][C@@] (NC (C) =O) (C (C) C) C (=O) O[C@H]1CCC (C) (C) [C@]2 ([H]) CCC3=C (COC3=O) [C@@]12C
Molecular Formula
C22H33NO5
Molecular Weight
391.508
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Purpuride
CAS Number41411-07-8
PubChem CID101316833
IUPAC Name[(5aS,9S,9aS)-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate
Molecular FormulaC22H33NO5
Molecular Weight391.5
XLogP3.6
Topological Polar Surface Area81.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity722
SMILES
CC(C)[C@@H](C(=O)O[C@H]1CCC([C@H]2[C@]1(C3=C(CC2)C(=O)OC3)C)(C)C)NC(=O)C
InChI
InChI=1S/C22H33NO5/c1-12(2)18(23-13(3)24)20(26)28-17-9-10-21(4,5)16-8-7-14-15(22(16,17)6)11-27-19(14)25/h12,16-18H,7-11H2,1-6H3,(H,23,24)/t16-,17-,18-,22+/m0/s1
InChIKey
NEMKJBVVPNFVCU-VDNWNZSNSA-N
Chemical Structure
2D Structure
2D structure of Purpuride
CAS: 41411-07-8
CID: 101316833
Formula: C22H33NO5
MW: 391.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight391.5
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass391.23587315
Monoisotopic Mass391.23587315
Topological Polar Surface Area81.7 Ų
Heavy Atom Count28
Formal Charge0
Complexity722
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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