Malonyl-ginsenoside Rb1
Basic information
- Standard SMILES
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@]12C- InChIKey
NTYAVUNEPXGZQJ-KFASRMKASA-N- Molecular formula
- C57H94O26
- Average molar mass
- 1,195.3 g/mol
- Monoisotopic mass
- 1,194.6033331
Names & identifiers
- Preferred name
- Malonyl-ginsenoside Rb1
- IUPAC
- 3-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,8R,10R,12R,13R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Names & synonyms
Malonyl-ginsenoside Rb1RefChem:155452SCHEMBL29403192DTXSID301354843
Database identifiers
- PubChem CID
- 3086263
- DTXSID
DTXSID301354843
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 421 Ų
- Hydrogen bond donors
- 15
- Hydrogen bond acceptors
- 26
- Rotatable bonds
- 20
- Heavy atoms
- 83
- Formal charge
- 0
- Complexity
- 2,240
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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