isoadenolin L
PubChem CID: 70697998
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | isoadenolin L, CHEBI:67663, Q27136135 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 852.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,5R,7R,8R,9R,10S,11R,15S,18R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-16-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Is Pains | False |
| Molecular Formula | C22H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIGOPXZOWRKRQX-XYKAAUHVSA-N |
| Fcsp3 | 0.8181818181818182 |
| Rotatable Bond Count | 2.0 |
| Compound Name | isoadenolin L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.194 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 422.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2643388000000004 |
| Inchi | InChI=1S/C22H30O8/c1-9-11-5-6-12-20-13(29-10(2)23)7-8-19(3,4)14(20)17(26)22(28,30-18(20)27)21(12,15(9)24)16(11)25/h11-17,24-26,28H,1,5-8H2,2-4H3/t11-,12+,13+,14-,15-,16-,17+,20+,21+,22+/m1/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@@H]2[C@]13[C@@H]4CC[C@H]5[C@H]([C@]4([C@@H](C5=C)O)[C@]([C@H]2O)(OC3=O)O)O)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients