Olean-12-ene-28,29-dioic acid, 3-[(O-I(2)-D-glucopyranosyl-(1a3)-O-I(2)-D-xylopyranosyl-(1a2)-I(2)-D-glucopyranosyl)oxy]-23-hydroxy-, 28-I(2)-D-glucopyranosyl 29-methyl ester, (3I(2),4I+/-,20I(2))-
Basic information
- CAS
329327-65-3- Standard SMILES
COC(=O)[C@@]1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1- InChIKey
AYZUQIMPXXZWAI-FGQUNQBMSA-N- Molecular formula
- C54H86O25
- Average molar mass
- 1,135.2 g/mol
- Monoisotopic mass
- 1,134.54581822
Names & identifiers
- Preferred name
- Olean-12-ene-28,29-dioic acid, 3-[(O-I(2)-D-glucopyranosyl-(1a3)-O-I(2)-D-xylopyranosyl-(1a2)-I(2)-D-glucopyranosyl)oxy]-23-hydroxy-, 28-I(2)-D-glucopyranosyl 29-methyl ester, (3I(2),4I+/-,20I(2))-
- IUPAC
- 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
Names & synonyms
DTXSID201098949329327-65-3Olean-12-ene-28,29-dioic acid, 3-[(O-I(2)-D-glucopyranosyl-(1a3)-O-I(2)-D-xylopyranosyl-(1a2)-I(2)-D-glucopyranosyl)oxy]-23-hydroxy-, 28-I(2)-D-glucopyranosyl 29-methyl ester, (3I(2),4I+/-,20I(2))-
Database identifiers
- CAS
329327-65-3- PubChem CID
- 165366141
- DTXSID
DTXSID201098949
Properties
Computed structural properties
- XLogP
- -1.6
- Topological polar surface area
- 400 Ų
- Hydrogen bond donors
- 14
- Hydrogen bond acceptors
- 25
- Rotatable bonds
- 15
- Heavy atoms
- 79
- Formal charge
- 0
- Complexity
- 2,210
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Compound notes
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