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Grayanotoxin IV

CAT: 1596-AR-G01812-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-G01812-02Size:25 Units
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CAS Number
30272-17-4
Synonyms
7,9a-Methano-9aH-cyclopenta (b) heptalene-2,8,11,11a,12 (1H) -pentol, dodecahydro-1,1,8-trimethyl-4-methylene-, 12-acetate, (2S,3aS,4aS,7R,4aR,8R,9aS,11R,12R) - (-) -
Molecular Formula
C22H34O6
Molecular Weight
394.5
API Name
Grayanotoxin

Chemical Information

grayanotoxin IV

Grayanotoxin IV has been reported in Rhododendron catawbiense, Rhododendron luteum, and other organisms with data available.

CAS Number30272-17-4
PubChem CID101316771
IUPAC Name[(1S,3R,4R,6S,8S,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
Molecular FormulaC22H34O6
Molecular Weight394.5
XLogP0.9
Topological Polar Surface Area107
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count28
Formal Charge0
Complexity718
SMILES
CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H](C3=C)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O
InChI
InChI=1S/C22H34O6/c1-11-13-6-7-14-18(28-12(2)23)21(13,10-20(14,5)26)9-17(25)22(27)15(11)8-16(24)19(22,3)4/h13-18,24-27H,1,6-10H2,2-5H3/t13-,14+,15-,16-,17+,18+,20+,21-,22-/m0/s1
InChIKey
RVBLUTOAMOFHON-PWQJHGGPSA-N
Chemical Structure
2D Structure
2D structure of grayanotoxin IV
CAS: 30272-17-4
CID: 101316771
Formula: C22H34O6
MW: 394.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight394.5
XLogP30.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass394.23553880
Monoisotopic Mass394.23553880
Topological Polar Surface Area107 Ų
Heavy Atom Count28
Formal Charge0
Complexity718
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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