methyl (1R,4aS,4bR,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate
PubChem CID: 10425925
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,4aS,4bR,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C21H32O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QMZKBAQNFAMESG-GZSKETOLSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -4.497 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.107 |
| Compound Name | methyl (1R,4aS,4bR,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 316.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.151107 |
| Inchi | InChI=1S/C21H32O2/c1-6-19(2)13-10-16-15(14-19)8-9-17-20(16,3)11-7-12-21(17,4)18(22)23-5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17+,19+,20+,21-/m1/s1 |
| Smiles | C[C@@]1(CC[C@@H]2C(=CC[C@H]3[C@]2(CCC[C@@]3(C)C(=O)OC)C)C1)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Strumosus (Plant) Rel Props:Source_db:cmaup_ingredients