Astrasieversianin XVI
Basic information
- CAS
101843-82-7- Standard SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]45C[C@]46CC[C@]4(C)[C@@H]([C@@]7(C)CC[C@@H](C(C)(C)O)O7)[C@@H](O)C[C@@]4(C)[C@@H]6C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]5C3(C)C)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
OHYHOQFXLXSVIP-SOMZREBESA-N- Molecular formula
- C47H78O18
- Average molar mass
- 931.1 g/mol
- Monoisotopic mass
- 930.51881563
Overview
Astrasieversianin XVI is a cucurbitacin and a glycoside.
Names & identifiers
- Preferred name
- Astrasieversianin XVI
- IUPAC
- (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Names & synonyms
Astrasieversianin XVI101843-82-7DTXSID00331664(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol(2S,3R,4R,5R,6S)-2-((2S,3R,4S,5R)-4,5-dihydroxy-2-(((1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-((2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl)-7,7,12,16-tetramethyl-9-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-6-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)oxy)oxan-3-yl)oxy-6-methyloxane-3,4,5-triolRefChem:115359DTXCID50282758((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl) (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-((2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 287 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 9
- Heavy atoms
- 65
- Formal charge
- 0
- Complexity
- 1,760
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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