Isoadenolin G
PubChem CID: 56676700
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| Compound Synonyms | Isoadenolin G, ((1R,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-7,9,10,18-tetrahydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-3-yl) acetate, [(1R,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-7,9,10,18-tetrahydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate, CHEMBL1802172 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 826.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-7,9,10,18-tetrahydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C23H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZXTOBFVGAFEONZ-OZSUYHPESA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -3.695 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.025 |
| Compound Name | Isoadenolin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.600205400000001 |
| Inchi | InChI=1S/C23H34O8/c1-10-12-9-13(30-11(2)24)14-21-8-6-7-20(3,4)15(21)18(27)23(28,31-19(21)29-5)22(14,16(10)25)17(12)26/h12-19,25-28H,1,6-9H2,2-5H3/t12-,13-,14-,15+,16+,17+,18-,19-,21-,22-,23+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@H]([C@]3([C@@H]1[C@@]45CCCC([C@H]4[C@@H]([C@]3(O[C@@H]5OC)O)O)(C)C)[C@@H](C2=C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients