[(1R,2S,4R,5S,6R,7S,8S,10R,11R)-5-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-2-acetyloxy-7-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] (E)-2-methylbut-2-enoate
PubChem CID: 163005729
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 980.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2S,4R,5S,6R,7S,8S,10R,11R)-5-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-2-acetyloxy-7-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C27H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCUUDDVODSPJLB-YAEVWNFCSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -4.655 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.864 |
| Compound Name | [(1R,2S,4R,5S,6R,7S,8S,10R,11R)-5-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-2-acetyloxy-7-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 506.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.191370400000002 |
| Inchi | InChI=1S/C27H38O9/c1-6-13(2)22(30)36-24-27-19(33-15(4)28)9-14(3)25(5,18-10-16-7-8-31-23(16)35-18)21(27)20(29)17(34-24)11-26(27)12-32-26/h6,14,16-21,23-24,29H,7-12H2,1-5H3/b13-6+/t14-,16-,17+,18+,19+,20-,21-,23+,24-,25-,26+,27-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@@]23[C@H](C[C@H]([C@]([C@H]2[C@@H]([C@@H](O1)C[C@]34CO4)O)(C)[C@@H]5C[C@H]6CCO[C@H]6O5)C)OC(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Centaurea Cyanus (Plant) Rel Props:Source_db:cmaup_ingredients