Basic information
- Standard SMILES
C=C1CC23C[C@@H](O)[C@@]4(O)[C@@H](C[C@H](O)C4(C)C)C(=C)[C@@H]2CCC1[C@@H]3O- InChIKey
JPEBAJKDWYGOHM-YXVCOKLDSA-N- Molecular formula
- C20H30O4
- Average molar mass
- 334.4 g/mol
- Monoisotopic mass
- 334.21440944
Overview
Grayanotoxa-10,16-diene-3,5,6,14-tetrol has been reported in Rhododendron catawbiense, Rhododendron luteum, and other organisms with data available.
Names & identifiers
- Preferred name
- Grayanotoxin VIII
- IUPAC
- (3R,4R,6S,8S,10S,16S)-5,5-dimethyl-9,14-dimethylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,16-tetrol
- English name
- grayanotoxin VIII
- Molecular formula
- C20H30O4
- Molecular weight
- 334.45
Names & synonyms
Grayanotoxin VIII30460-60-7RefChem:1086186(3R,4R,6S,8S,10S,16S)-5,5-dimethyl-9,14-dimethylidenetetracyclo(11.2.1.01,10.04,8)hexadecane-3,4,6,16-tetrolBRN 2223108DTXSID00952792Grayanotoxa-10(20),16-diene-3,5,6,14-tetrol, (3-beta,6-beta,14R)-7,9a-Methano-9aH-cyclopenta(b)heptalene-2,11,11a,12(1H)-tetrol, dodecahydro-1,1-dimethyl-4,8-dimethylene-, (2S,3as,4as,7S,9ar,11R,11aR,12R)-NS00093895Grayanotoxa-10,16-diene-3,5,6,14-tetrol(14S)-Grayanotoxa-10,16-diene-3beta,5,6beta,14-tetrolΔ10(18),16-Andromedienol
Show more names
(14R)-Grayanotoxa-10(20),16-diene-3β,5,6β,14-tetrolGrayanotoxa-10(20),16-diene-3,5,6,14-tetrol, (3β,6β,14R)- (9CI)
Database identifiers
- CAS
30460-60-7- PubChem CID
- 169166
- DTXSID
DTXSID00952792
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 80.9 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 611
Physicochemical properties
- Melting point
- 193 · 193-196 °C
- Boiling point
- 492.6 · 492.6±45.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- 14.05 · 14.05±0.70(Predicted)
- RIDADR
- 3172 · 3172
- HazardClass
- 6.1 · 6.1(a)
- PackingGroup
- I
- Toxicity
- 50 · mouse,LD50,intraperitoneal,12630ug/kg (12.63mg/kg),Toxicology and Applied Pharmacology. Vol. 35, Pg. 303, 1976.
Safety & regulation
Safety data
- ridadr
- 3172
- Toxicity
- mouse,LD50,intraperitoneal,12630ug/kg (12.63mg/kg),Toxicology and Applied Pharmacology. Vol. 35, Pg. 303, 1976.
- hazard_class
- 6.1(a)
- packing_group
- I
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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