(1R,4aR,4bR,7R,10aR)-7-ethoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
PubChem CID: 46909881
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4aR,4bR,7R,10aR)-7-ethoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C22H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKMFHXAEWQEMEU-GMOZNSKDSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.136 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.169 |
| Compound Name | (1R,4aR,4bR,7R,10aR)-7-ethoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2382124 |
| Inchi | InChI=1S/C22H34O4/c1-6-26-22(14(2)3)11-8-16-15(13-22)17(23)12-18-20(16,4)9-7-10-21(18,5)19(24)25/h13-14,16,18H,6-12H2,1-5H3,(H,24,25)/t16-,18+,20+,21+,22-/m0/s1 |
| Smiles | CCO[C@]1(CC[C@H]2C(=C1)C(=O)C[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pinus Massoniana (Plant) Rel Props:Source_db:cmaup_ingredients