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Peimisine hydrochloride

CAT: 0013-GTR19154601-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19154601-01Size:10 mg
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Description
Peimisine hydrochloride
CAS Number
900498-44-4
Purity
98.0% (HPLC)
Notes
For research use only.

Chemical Information

Peimisine HCl
CAS Number900498-44-4
PubChem CID154731081
IUPAC Name(3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one;hydrochloride
Molecular FormulaC27H42ClNO3
Molecular Weight464.1
Topological Polar Surface Area58.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count32
Formal Charge0
Complexity821
SMILES
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1.Cl
InChI
InChI=1S/C27H41NO3.ClH/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4;/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3;1H/t14-,16+,17-,18+,20-,21-,22+,24+,25-,26+,27-;/m0./s1
InChIKey
BVYFGCQMQQGAEY-MCZYSGEJSA-N
Chemical Structure
2D Structure
2D structure of Peimisine HCl
CAS: 900498-44-4
CID: 154731081
Formula: C27H42ClNO3
MW: 464.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass463.2853219
Monoisotopic Mass463.2853219
Topological Polar Surface Area58.6 Ų
Heavy Atom Count32
Formal Charge0
Complexity821
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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