methyl (1S,2S,4aR,4bR,7S,8aS,10aS)-1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-2,3,4,4a,5,7,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylate
PubChem CID: 162969061
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1S,2S,4aR,4bR,7S,8aS,10aS)-1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-2,3,4,4a,5,7,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C21H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OZCCIQWXTAYLLL-ZFVZRCHVSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -3.8 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.905 |
| Compound Name | methyl (1S,2S,4aR,4bR,7S,8aS,10aS)-1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-2,3,4,4a,5,7,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 348.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.341494600000001 |
| Inchi | InChI=1S/C21H32O4/c1-6-12-13-8-10-17-20(2,3)18(23)16(22)11-21(17,4)15(13)9-7-14(12)19(24)25-5/h6,12-15,17-18,23H,1,7-11H2,2-5H3/t12-,13-,14-,15+,17+,18+,21+/m0/s1 |
| Smiles | C[C@]12CC(=O)[C@H](C([C@H]1CC[C@@H]3[C@H]2CC[C@@H]([C@H]3C=C)C(=O)OC)(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Schrenkiana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Selaginella Pulvinata (Plant) Rel Props:Source_db:cmaup_ingredients