Basic information
- CAS
23984-17-0- Standard SMILES
CCC(=O)OC1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O- InChIKey
UVIOAKNWFGGRCJ-SZLBESSXSA-N- Molecular formula
- C23H38O7
- Average molar mass
- 426.5 g/mol
- Monoisotopic mass
- 426.26175356
Overview
Asebotoxin I has been reported in Pieris japonica with data available.
Names & identifiers
- Preferred name
- Asebotoxin I
- IUPAC
- [(1S,3R,4R,6S,8S,9R,10R,13R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] propanoate
- English name
- Pierisformosin B
- Molecular formula
- C23H38O7
- Molecular weight
- 426.55
Names & synonyms
Asebotoxin I23984-17-0RefChem:114500((1S,3R,4R,6S,8S,9R,10R,13R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo(11.2.1.01,10.04,8)hexadecanyl) propanoate[(1S,3S,4R,6S,8S,9R,10R,13R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] propanoateDTXSID60946834Grayanotoxane-3,5,6,10,14,16-hexol, 14-propionate, (3-beta,6-beta,14R)-7,9a-Methano-9a-alpha-H-cyclopenta(b)-heptalene-2,4,8,11,11a-beta,12(1H)-hexol, 2-alpha,3,3a-beta,4,4a-beta,5,6,7-beta,8,9,10,11-alpha-dodecahydro-1,1,4-beta,8-beta-tetramethyl-, 12-propionateNS000939073,5,6,10,16-Pentahydroxygrayanotoxan-14-yl propanoate3beta,5,6beta,10,16-Pentahydroxygrayanotoxan-14-yl propanoatePierisformosin B
Show more names
(14R)-Grayanotoxane-3β,5,6β,10,14,16-hexaol 14-propionate(14R)-Grayanotoxane-3β,5,6β,10,14,16-hexaol 14-propanoateGrayanotoxane-3,5,6,10,14,16-hexol, 14-propanoate, (3β,6β,14R)-
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 127 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 739
Physicochemical properties
- Melting point
- 196 · 196-198 °C
- Boiling point
- 559.5 · 559.5±50.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 13.67 · 13.67±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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