Sandaracopimaradienolal
PubChem CID: 53493721
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| Compound Synonyms | Sandaracopimaradienolal, CHEBI:69239, CHEMBL2147414, Q27137579, (1S,2S,4aR,4bS,7R,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 522.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,4aR,4bS,7R,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Is Pains | False |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YDVNGHMXZNRYKV-APNJTCTJSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Sandaracopimaradienolal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5379396000000005 |
| Inchi | InChI=1S/C20H30O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5,12-13,15-17,22H,1,6-11H2,2-4H3/t15-,16+,17-,18-,19+,20-/m0/s1 |
| Smiles | C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CC[C@@H]([C@@]3(C)C=O)O)C)C=C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients