(1S,2R,4aR,4bR,8R,8aR)-2-ethenyl-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene-1,8-diol
PubChem CID: 122181506
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| Compound Synonyms | CHEMBL3590331 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,4aR,4bR,8R,8aR)-2-ethenyl-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene-1,8-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C19H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RTGMANQZMFISMM-SWAOIJHYSA-N |
| Fcsp3 | 0.7894736842105263 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1S,2R,4aR,4bR,8R,8aR)-2-ethenyl-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene-1,8-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.225 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 290.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 290.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7734714 |
| Inchi | InChI=1S/C19H30O2/c1-5-17(2)12-9-14-13(16(17)20)7-8-15-18(14,3)10-6-11-19(15,4)21/h5,7,14-16,20-21H,1,6,8-12H2,2-4H3/t14-,15+,16+,17-,18+,19+/m0/s1 |
| Smiles | C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)O)C)[C@H]1O)C=C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients