Eleganin
PubChem CID: 5281440
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| Compound Synonyms | Eleganin, 57498-84-7, [(1R,2R,4R,6R,7S,9S,10Z,12R)-10-(hydroxymethyl)-4-methyl-15-methylidene-14-oxo-5,8,13-trioxatetracyclo[10.3.0.04,6.07,9]pentadec-10-en-2-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate, C09401, ((1R,2R,4R,6R,7S,9S,10Z,12R)-10-(hydroxymethyl)-4-methyl-15-methylidene-14-oxo-5,8,13-trioxatetracyclo(10.3.0.04,6.07,9)pentadec-10-en-2-yl) (Z)-4-acetyloxy-2-methylbut-2-enoate, (1R,2R,4R,6R,7S,9S,10Z,12S)-10-(Hydroxymethyl)-4-methyl-15-methylidene-14-oxo-5,8,13-trioxatetracyclo(10.3.0.0,.0,)pentadec-10-en-2-yl (2Z)-4-(acetyloxy)-2-methylbut-2-enoic acid, (1R,2R,4R,6R,7S,9S,10Z,12S)-10-(Hydroxymethyl)-4-methyl-15-methylidene-14-oxo-5,8,13-trioxatetracyclo[10.3.0.0,.0,]pentadec-10-en-2-yl (2Z)-4-(acetyloxy)-2-methylbut-2-enoic acid, CHEBI:4770, Q27106473 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 887.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,4R,6R,7S,9S,10Z,12R)-10-(hydroxymethyl)-4-methyl-15-methylidene-14-oxo-5,8,13-trioxatetracyclo[10.3.0.04,6.07,9]pentadec-10-en-2-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C22H26O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RPCAPUZHOOCZMO-ALPYKIIRSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -2.592 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.868 |
| Compound Name | Eleganin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 434.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.0589342000000013 |
| Inchi | InChI=1S/C22H26O9/c1-10(5-6-27-12(3)24)20(25)29-15-8-22(4)19(31-22)18-17(30-18)13(9-23)7-14-16(15)11(2)21(26)28-14/h5,7,14-19,23H,2,6,8-9H2,1,3-4H3/b10-5-,13-7-/t14-,15-,16+,17+,18+,19-,22-/m1/s1 |
| Smiles | C/C(=C/COC(=O)C)/C(=O)O[C@@H]1C[C@@]2([C@H](O2)[C@@H]3[C@@H](O3)/C(=C\[C@@H]4[C@@H]1C(=C)C(=O)O4)/CO)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elaeagnus Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients