(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Basic information
- Standard SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5C=CC5=C7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@]56C)[C@]4(C)CO)O[C@@H]3C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O- InChIKey
ZZOVPKZMJSOHOS-JMQPMNDJSA-N- Molecular formula
- C54H88O22
- Average molar mass
- 1,089.3 g/mol
- Monoisotopic mass
- 1,088.57672446
Overview
ZZOVPKZMJSOHOS-JMQPMNDJSA-N has been reported in Buddleja officinalis with data available.
Names & identifiers
- Preferred name
- (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
- IUPAC
- (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 357 Ų
- Hydrogen bond donors
- 14
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 12
- Heavy atoms
- 76
- Formal charge
- 0
- Complexity
- 2,110
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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