Account (S)-4-(((2R,3R,4R,5R,6S)-5-Hydroxy-4,6-bis((3,4,5-trihydroxybenzoyl)oxy)-2-(((3,4,5-trihydroxybenzoyl)oxy)methyl)tetrahydro-2H-pyran-3-yl)oxy)-4-oxo-3-((3S,4S)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxoisochroman-4-yl)butanoic acid
- Catalog No. :
- ACTQQA512
- CAS No. :
- 1236310-34-1
- Molecular Formula :
- C42H36O28
- Molecular Weight :
- 988.72
IUPAC Name:(S)-4-(((2R,3R,4R,5R,6S)-5-hydroxy-4,6-bis((3,4,5-trihydroxybenzoyl)oxy)-2-(((3,4,5-trihydroxybenzoyl)oxy)methyl)tetrahydro-2H-pyran-3-yl)oxy)-4-oxo-3-((3S,4S)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxoisochroman-4-yl)butanoic acid
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Product Information
| Product Name | (S)-4-(((2R,3R,4R,5R,6S)-5-Hydroxy-4,6-bis((3,4,5-trihydroxybenzoyl)oxy)-2-(((3,4,5-trihydroxybenzoyl)oxy)methyl)tetrahydro-2H-pyran-3-yl)oxy)-4-oxo-3-((3S,4S)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxoisochroman-4-yl)butanoic acid |
|---|---|
| IUPAC Name | (S)-4-(((2R,3R,4R,5R,6S)-5-hydroxy-4,6-bis((3,4,5-trihydroxybenzoyl)oxy)-2-(((3,4,5-trihydroxybenzoyl)oxy)methyl)tetrahydro-2H-pyran-3-yl)oxy)-4-oxo-3-((3S,4S)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxoisochroman-4-yl)butanoic acid |
| Molecular Formula | C42H36O28 |
| Molecular Weight | 988.72 |
| SMILES | COC(=O)[C@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2[C@@H]1[C@H](CC(=O)O)C(=O)O[C@H]1[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H]1COC(=O)C1=CC(O)=C(O)C(O)=C1 |
| InChI Key | KKDZPMDDYIYZJK-BOITVKKFSA-N |
| Synonym | Methyl neochebulinate;β-D-Glucopyranose, 4-[4-hydrogen (2S)-2-[(3S,4S)-3,4-dihydro-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-1H-2-benzopyran-4-yl]butanedioate] 1,3,6-tris(3,4,5-trihydroxybenzoate);1'-O-methyl neochebulinate |
| CAS No. | 1236310-34-1 |
Safety Data
- Pictogram
- Signal Word
- Warning
- Hazard Statement(s)
- H302-H315-H319
- Precautionary Statement(s)
- P264-P270-P280-P301+P312+P330-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362+P364-P501
Synthetic Route by SureRoute
2. ACTQQA512 Molecular Building Block Synthetic Route
2-((3R,3aS,4S,7R,8R,10S,11R,17R)-3,15,16-Trihydroxy-2,5,13-trioxo-10,17-bis((3,4,5-trihydroxybenzoyl)oxy)-8-(((3,4,5-trihydroxybenzoyl)oxy)methyl)-2,3,3a,4,5,7,8,10,11,13-decahydro-7,11-methano[1,4,7]trioxacyclotridecino[11,10,9-de]chromen-4-yl)acetic acid
4-(3-carboxy-1-((14,15,16,24,25,26,55-heptahydroxy-3,8-dioxo-56-((3,4,5-trihydroxybenzoyl)oxy)-53,54,55,56-tetrahydro-52H-4,7-dioxa-5(4,2)-pyrana-1,2(1,2)-dibenzenacyclooctaphane-53-yl)oxy)-1-oxopropan-2-yl)-5,6,7-trihydroxy-1-oxoisochromane-3-carboxylic acid
(S)-2-((3S,4S)-3-Carboxy-5,6,7-trihydroxy-1-oxoisochroman-4-yl)succinic acid