[(2S,3R,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl] acetate
Completing data — refresh the page later to see the latest
Basic information
- CAS
41756-39-2- Standard SMILES
C=C[C@]1(C)C[C@]2(O)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2C[C@H]1OC(C)=O- InChIKey
LAGOKCYRDCUGGE-NDDOAYCYSA-N- Molecular formula
- C22H36O3
- Average molar mass
- 348.5 g/mol
- Monoisotopic mass
- 348.26644501
Names & identifiers
- Preferred name
- [(2S,3R,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl] acetate
- IUPAC
- [(2S,3R,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl] acetate
- English name
- (2S)-2β-Ethenyl-2,3,4,4aβ,4b,5,6,7,8,8aβ,9,10-dodecahydro-2,4bα,8,8-tetramethyl-3α,10aα(1H)-phenanthrenediol 3-acetate
- Molecular formula
- C22H36O3
- Molecular weight
- 348.52
Names & synonyms
12β-Acetoxysandaracopimar-15-en-8β-ol(2S)-2β-Ethenyl-2,3,4,4aβ,4b,5,6,7,8,8aβ,9,10-dodecahydro-2,4bα,8,8-tetramethyl-3α,10aα(1H)-phenanthrenediol 3-acetate
Database identifiers
- CAS
41756-39-2- PubChem CID
- 101596681
- Nikkaji
- J38.026A
Properties
Computed structural propertiesFilling in
- XLogP
- 5.6
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 568
Physicochemical properties
- Boiling point
- 411.677 · 411.677±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.047 · 1.047±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.73 · 14.730±0.70(predicted)
Related reactions
0 records
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Compound notes
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