Adenolin D
PubChem CID: 70698028
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| Compound Synonyms | Adenolin D, CHEBI:67674, Q27136146 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3R,5R,6S,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Is Pains | False |
| Molecular Formula | C23H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VVSBOWDVUWUVCK-ZTDGPNIRSA-N |
| Fcsp3 | 0.9130434782608696 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Adenolin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.23 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 422.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9768116000000013 |
| Inchi | InChI=1S/C23H34O7/c1-12(24)30-15-8-13-9-22(18(25)14(13)10-28-4)16(15)21-7-5-6-20(2,3)17(21)19(26)23(22,27)29-11-21/h13-17,19,26-27H,5-11H2,1-4H3/t13-,14+,15+,16-,17+,19-,21+,22-,23+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@H]2C[C@]3([C@@H]1[C@]45CCCC([C@H]4[C@@H]([C@]3(OC5)O)O)(C)C)C(=O)[C@@H]2COC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients