isoadenolin H
PubChem CID: 70697999
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| Compound Synonyms | isoadenolin H, CHEBI:67659, Q27136130 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,5R,8R,9R,10S,11R,15S,16R,18R)-9,10,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Is Pains | False |
| Molecular Formula | C23H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NFFBZRSGDIZVNS-FULGKMPPSA-N |
| Fcsp3 | 0.8260869565217391 |
| Rotatable Bond Count | 3.0 |
| Compound Name | isoadenolin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.21 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 436.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7704062000000014 |
| Inchi | InChI=1S/C23H32O8/c1-10-12-6-7-13-21-14(30-11(2)24)8-9-20(3,4)15(21)18(27)23(28,31-19(21)29-5)22(13,16(10)25)17(12)26/h12-15,17-19,26-28H,1,6-9H2,2-5H3/t12-,13+,14+,15-,17-,18+,19-,21+,22+,23+/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(=O)C5=C)[C@]([C@H]2O)(O[C@H]3OC)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