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Perforatumone

CAT: 0013-GTR19229482-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19229482-02Size:5 mg
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Description
Perforatumone is a bioactive small molecule utilized in life sciences research. It serves as a valuable tool compound for investigating biological mechanisms in both in vitro and in vivo experimental models, supporting studies in pharmacology and natural product research.
CAS Number
1600490-96-7
Smiles
C (C=C (C) C) [C@]12C (=O) [C@] (CC=C (C) C) (C (=O) O1) C[C@H] (CC=C (C) C) [C@] (CCC=C (C) C) (C) [C@H] (C (C (C) C) =O) C2=O
Molecular Formula
C35H52O5
Molecular Weight
552.79
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 91895370
CAS Number1600490-96-7
PubChem CID91895370
IUPAC Name(1R,3S,4R,5R,6S)-4-methyl-1,4,6-tris(3-methylbut-2-enyl)-5-(3-methyl-2-oxobutanoyl)-3-(4-methylpent-3-enyl)-7-oxabicyclo[4.2.1]nonane-8,9-dione
Molecular FormulaC35H52O5
Molecular Weight552.8
XLogP9.4
Topological Polar Surface Area77.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Heavy Atom Count40
Formal Charge0
Complexity1130
SMILES
CC(C)C(=O)C(=O)[C@@H]1[C@]([C@H](C[C@@]2(C(=O)[C@]1(OC2=O)CC=C(C)C)CC=C(C)C)CCC=C(C)C)(C)CC=C(C)C
InChI
InChI=1S/C35H52O5/c1-22(2)13-12-14-27-21-34(19-16-24(5)6)31(38)35(40-32(34)39,20-17-25(7)8)30(29(37)28(36)26(9)10)33(27,11)18-15-23(3)4/h13,15-17,26-27,30H,12,14,18-21H2,1-11H3/t27-,30+,33+,34+,35-/m0/s1
InChIKey
BJPXDZDHPCMTHM-AWJYBGKTSA-N
Chemical Structure
2D Structure
2D structure of CID 91895370
CAS: 1600490-96-7
CID: 91895370
Formula: C35H52O5
MW: 552.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight552.8
XLogP39.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Exact Mass552.38147475
Monoisotopic Mass552.38147475
Topological Polar Surface Area77.5 Ų
Heavy Atom Count40
Formal Charge0
Complexity1130
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
CIB31950-01Perforatumone

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