(4aS,4bR,8S,8aS,10aR)-8-ethenyl-7-(hydroxymethyl)-1,1,4a-trimethyl-4,4b,5,8,8a,9,10,10a-octahydro-3H-phenanthren-2-one
PubChem CID: 162980547
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aS,4bR,8S,8aS,10aR)-8-ethenyl-7-(hydroxymethyl)-1,1,4a-trimethyl-4,4b,5,8,8a,9,10,10a-octahydro-3H-phenanthren-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VINLDSTZNWURGA-PANQXIRQSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.677 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.556 |
| Compound Name | (4aS,4bR,8S,8aS,10aR)-8-ethenyl-7-(hydroxymethyl)-1,1,4a-trimethyl-4,4b,5,8,8a,9,10,10a-octahydro-3H-phenanthren-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8953395999999993 |
| Inchi | InChI=1S/C20H30O2/c1-5-14-13(12-21)6-8-16-15(14)7-9-17-19(2,3)18(22)10-11-20(16,17)4/h5-6,14-17,21H,1,7-12H2,2-4H3/t14-,15-,16-,17+,20+/m1/s1 |
| Smiles | C[C@@]12CCC(=O)C([C@@H]1CC[C@H]3[C@H]2CC=C([C@H]3C=C)CO)(C)C |
| 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 Citrus Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Selaginella Pulvinata (Plant) Rel Props:Source_db:cmaup_ingredients