Basic information
- CAS
38776-77-1- Standard SMILES
C[C@@H]1[C@@H]2CCC3[C@H](O)C2(C[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O)C2(C)C)C[C@@]3(C)O- InChIKey
IGKWESNBSFVVHE-VYIUWCHKSA-N- Molecular formula
- C20H34O5
- Average molar mass
- 354.5 g/mol
- Monoisotopic mass
- 354.24062419
Names & identifiers
- Preferred name
- 10-Deoxygrayanotoxin III
- IUPAC
- (3R,4R,6S,8S,9R,10S,14R,16S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol
- English name
- 10-Deoxygrayanotoxin III
- Molecular formula
- C20H34O5
- Molecular weight
- 354.48
Names & synonyms
10-Deoxygrayanotoxin IIIRefChem:105721638776-77-1DTXSID80959582Grayanotoxane-3,5,6,14,16-pentol, (3-beta,6-beta,14R)-Grayanotoxane-3,5,6,14,16-pentol7,9a-Methano-9aH-cyclopenta(b)heptalene-2,8,11,11a,12(1H)-pentol, dodecahydro-1,1,4,8-tetramethyl-, (2S,3as,4R,4ar,7R,8R,9as,11R,11aR,12R)-(14S)-10alpha-Grayanotoxane-3beta,5,6beta,14,16-pentolGrayanotoxane-3,5,6,14,16-pentol, (3β,6β,10α,14R)- (9CI)
Database identifiers
- CAS
38776-77-1- PubChem CID
- 217391
- DTXSID
DTXSID80959582
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 578
Physicochemical properties
- Boiling point
- 516.402 · 516.402±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.288 · 1.288±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.108 · 14.108±0.70(predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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