Basic information
- CAS
35928-08-6- Standard SMILES
C=C1C2CC(O)C(C)(C)C2(O)C(O)CC2CC(C)(O)C3CC(O)C12C3O- InChIKey
BQVUIUJDCWAIIR-UHFFFAOYSA-N- Molecular formula
- C20H32O6
- Average molar mass
- 368.5 g/mol
- Monoisotopic mass
- 368.21988874
Names & identifiers
- Preferred name
- Grayanotoxin XII
- IUPAC
- 6,6,12-trimethyl-2-methylidenetetracyclo[11.2.1.01,10.03,7]hexadecane-5,7,8,12,15,16-hexol
- English name
- (14R)-Grayanotox-10(20)-ene-3β,5,6β,11α,14,16-hexol
- Molecular formula
- C20H32O6
- Molecular weight
- 368.47
Names & synonyms
Grayanotoxin XII35928-08-6(3-beta,6-beta,11-alpha,14R)Grayanotox-10(20)-ene-3,5,6,11,14,16-hexolGrayanotox-10(20)-ene-3,5,6,11,14,16-hexol, (3-beta,6-beta,11-alpha,14R)-RefChem:3466691,1,8-trimethyl-4-methylidenedodecahydro-4a,7-methanocyclopenta[b]heptalene-2,5,8,11,11a,12(1h)-hexolDTXSID10957339(14R)-Grayanotox-10(20)-ene-3β,5,6β,11α,14,16-hexolGrayanotox-10(20)-ene-3,5,6,11,14,16-hexol, (3β,6β,11α,14R)- (9CI)
Database identifiers
- CAS
35928-08-6- PubChem CID
- 169734
- DTXSID
DTXSID10957339
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 648
Physicochemical properties
- Boiling point
- 566.4 · 566.4±50.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 13.86 · 13.86±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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