Adenolin E
PubChem CID: 70698046
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Adenolin E, ((1S,2S,3S,5R,6S,8S,9S,10S,11R,15S)-3,9,10-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-15-yl) acetate, (1R,2R,3S,5S,6S,8S,9S,10S,11R,15S)-3,9,10-Trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo(7.6.2.1,.0,.0,)octadecan-15-yl acetic acid, (1R,2R,3S,5S,6S,8S,9S,10S,11R,15S)-3,9,10-Trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.1,.0,.0,]octadecan-15-yl acetic acid, [(1S,2S,3S,5R,6S,8S,9S,10S,11R,15S)-3,9,10-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate, CHEBI:67686, Q27136159, 146436-20-6 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3S,5R,6S,8S,9S,10S,11R,15S)-3,9,10-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-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 | C23H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ROMQEKCQDQVNAP-FMTDOCLHSA-N |
| Fcsp3 | 0.9130434782608696 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Adenolin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.225 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 438.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.225505400000002 |
| Inchi | InChI=1S/C23H34O8/c1-11(24)31-15-5-6-20(2,3)17-19(27)23(28)22-8-12(13(9-29-4)18(22)26)7-14(25)16(22)21(15,17)10-30-23/h12-17,19,25,27-28H,5-10H2,1-4H3/t12-,13+,14-,15-,16-,17+,19-,21-,22-,23+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2O)([C@]45[C@H]3[C@H](C[C@@H](C4)[C@H](C5=O)COC)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