[(1R,4aS,7S,9R,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
PubChem CID: 122181508
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| Compound Synonyms | CHEMBL3590333 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 522.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,4aS,7S,9R,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Is Pains | False |
| Molecular Formula | C21H34O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KATLQTRPSLOZCL-NXNFSMPISA-N |
| Fcsp3 | 0.8095238095238095 |
| Rotatable Bond Count | 3.0 |
| Compound Name | [(1R,4aS,7S,9R,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.256 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 318.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 318.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3383062 |
| Inchi | InChI=1S/C21H34O2/c1-6-19(2)11-8-16-15(13-19)17(23-5)12-18-20(3,14-22)9-7-10-21(16,18)4/h6,17-18,22H,1,7-14H2,2-5H3/t17-,18+,19+,20+,21-/m1/s1 |
| Smiles | C[C@@]1(CCC2=C(C1)[C@@H](C[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C)OC)C=C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients