Basic information
- CAS
887140-17-2- Standard SMILES
COc1ccc(C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)cc1- InChIKey
DGJXDWUGRJXZJN-QVKWQPFHSA-N- Molecular formula
- C23H28O12
- Average molar mass
- 496.5 g/mol
Names & identifiers
- Preferred name
- 4''-O-Methylcatalposide
- IUPAC
- [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-methoxybenzoate
- English name
- (1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1a,1b,2,5a,6,6a-hexahydrooxireno[2',3':4,5]cyclopenta[1,2-c]pyran-6-yl 4-methoxybenzoate
- Molecular formula
- C23H28O12
- Molecular weight
- 496.47
Names & synonyms
4''-O-Methylcatalposide887140-17-2orb3179621CHEMBL4210417AKOS004907196β-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)-6-[(4-methoxybenzoyl)oxy]oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1a,1b,2,5a,6,6a-hexahydrooxireno[2',3':4,5]cyclopenta[1,2-c]pyran-6-yl 4-methoxybenzoate
Database identifiers
- CAS
887140-17-2- ChEMBL
CHEMBL4210417
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 177 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 799
Physicochemical properties
- Boiling point
- 744.5 · 744.5±60.0 °C(Predicted)
- Density
- 1.59 · 1.59±0.1 g/cm3(Predicted)
- pka
- 12.79 · 12.79±0.70(Predicted)
Chemistry & industry
Suppliers5 total
云南西力生物技术股份有限公司0871-65217109 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海莫奇生物科技有限公司13341702378 · [email protected]
四川百奥克睿生物科技有限公司28-86-28-8543-3893 13260669172 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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