(2S,3S,4R,5S,6R)-2-[[(2R,3S,5S,8S,9S,10R,12S,13R,14S,17R)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-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]-6-(hydroxymethyl)oxane-3,4,5-triol
Basic information
- Standard SMILES
CC(C)=CCC[C@](C)(O[C@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(C)[C@@H]1[C@@H](O)C[C@H]1[C@@]3(C)C[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@H]3CC[C@@]12C- InChIKey
GELOPBLVWSJPGZ-PVSLXOKLSA-N- Molecular formula
- C47H80O18
- Average molar mass
- 933.1 g/mol
- Monoisotopic mass
- 932.53446572
Names & identifiers
- Preferred name
- (2S,3S,4R,5S,6R)-2-[[(2R,3S,5S,8S,9S,10R,12S,13R,14S,17R)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-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]-6-(hydroxymethyl)oxane-3,4,5-triol
- IUPAC
- (2S,3S,4R,5S,6R)-2-[[(2R,3S,5S,8S,9S,10R,12S,13R,14S,17R)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-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]-6-(hydroxymethyl)oxane-3,4,5-triol
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 298 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 12
- Heavy atoms
- 65
- Formal charge
- 0
- Complexity
- 1,670
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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