Basic information
- CAS
135247-54-0- Standard SMILES
CO[C@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2[C@H](C)O[C@@H](OC3=CC[C@@]4(C)[C@@H]([C@@H](OC(C)=O)C[C@H]5[C@@H](OC(C)=O)[C@@](C)(C6=CC(=O)O[C@]6(C)OC)CC[C@@H]54)[C@H]3OC(C)=O)C[C@@H]2OC)O[C@@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
FSCPZINTFYRQQD-UHFFFAOYSA-N- Molecular formula
- C50H74O23
- Average molar mass
- 1,043.1 g/mol
- Monoisotopic mass
- 1,042.4620886
Overview
Acetyltylophoroside has been reported in Vincetoxicum sylvaticum with data available.
Names & identifiers
- Preferred name
- Acetyltylophoroside
- IUPAC
- [(1R,2R,4aS,4bR,8R,8aS,9S,10aR)-1,8-diacetyloxy-7-[(2S,4S,5R,6S)-5-[(2S,3R,4R,5R,6S)-3-acetyloxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2-[(2S)-2-methoxy-2-methyl-5-oxofuran-3-yl]-2,4b-dimethyl-1,3,4,4a,5,8,8a,9,10,10a-decahydrophenanthren-9-yl] acetate
- English name
- acetyltylophoroside
- Molecular formula
- C50H74O23
- Molecular weight
- 1043.12
Names & synonyms
Acetyltylophoroside135247-54-0[(1R,2R,4aS,4bR,8R,8aS,9S,10aR)-1,8-diacetyloxy-7-[(2S,4S,5R,6S)-5-[(2S,3R,4R,5R,6S)-3-acetyloxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2-[(2S)-2-methoxy-2-methyl-5-oxofuran-3-yl]-2,4b-dimethyl-1,3,4,4a,5,8,8a,9,10,10a-decahydrophenanthren-9-yl] acetate((1R,2R,4aS,4bR,8R,8aS,9S,10aR)-1,8-diacetyloxy-7-((2S,4S,5R,6S)-5-((2S,3R,4R,5R,6S)-3-acetyloxy-4-methoxy-6-methyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-2-((2S)-2-methoxy-2-methyl-5-oxofuran-3-yl)-2,4b-dimethyl-1,3,4,4a,5,8,8a,9,10,10a-decahydrophenanthren-9-yl) acetateRefChem:1092085-Methoxy-5-methyl-4-(1,8,9-tris(acetyloxy)-7-((O-beta-D-glucopyranosyl)-(1-4)-O-2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-talopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-alpha-L-lyxo-hexopyranosyl)oxy)-1,2,3,4,4a,4b,5,8,8a,9,10,10a-2(5H)-furanone2(5H)-Furanone, 5-methoxy-5-methyl-4-(1,8,9-tris(acetyloxy)-7-((O-beta-D-glucopyranosyl)-(1-4)-O-2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-talopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-alpha-L-lyxo-hexopyranosyl)oxy)-1,2,3,4,4a,4b,5,8,8a,9,10,10a-
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 295 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 23
- Rotatable bonds
- 19
- Heavy atoms
- 73
- Formal charge
- 0
- Complexity
- 2,100
Physicochemical properties
- Boiling point
- 998.3 · 998.3±65.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 12.89 · 12.89±0.70(Predicted)
Chemistry & industry
Suppliers1 total
济南思考化学有限公司0531-0000 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…