Rhomotoxin
Basic information
- CAS
78690-80-9- Standard SMILES
CC1(C)[C@H]2O[C@H]2[C@H]2[C@](C)(O)[C@H]3CC[C@@H]4[C@@H](O)[C@@]3(C[C@@H](O)[C@@]21O)C[C@@]4(C)O- InChIKey
VUMZHZYKXUYIHM-XPOVUJSPSA-N- Molecular formula
- C20H32O6
- Average molar mass
- 368.5 g/mol
- Monoisotopic mass
- 368.21988874
Overview
Rhomotoxin has been reported in Rhododendron molle with data available.
Names & identifiers
- Preferred name
- Rhomotoxin
- IUPAC
- (1S,3R,4R,6R,8S,9S,10R,11S,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol
- English name
- rhomotoxin
- Molecular formula
- C20H32O6
- Molecular weight
- 368.46448
Names & synonyms
Rhomotoxin78690-80-9RefChem:930742(1S,3R,4R,6R,8S,9S,10R,11S,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo(12.2.1.01,11.04,9.06,8)heptadecane-3,4,10,15,17-pentolRhododendrotoxinSCHEMBL29779635
Database identifiers
- CAS
78690-80-9- PubChem CID
- 129010919
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 667
Physicochemical properties
- EWG's Food Scores
- 1 · 1
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Related reactions
0 records
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Compound notes
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