(8R,9S,10R,13S,14S,17E)-17-(1-methoxyethylidene)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione
PubChem CID: 10925932
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (8R,9S,10R,13S,14S,17E)-17-(1-methoxyethylidene)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C22H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WOVLRQSWILBDQL-HFVCXBPMSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.334 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.418 |
| Compound Name | (8R,9S,10R,13S,14S,17E)-17-(1-methoxyethylidene)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 342.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.2283698 |
| Inchi | InChI=1S/C22H30O3/c1-13(25-4)20-19(24)12-18-16-6-5-14-11-15(23)7-9-21(14,2)17(16)8-10-22(18,20)3/h11,16-18H,5-10,12H2,1-4H3/b20-13-/t16-,17+,18+,21+,22+/m1/s1 |
| Smiles | C/C(=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)/OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Wightii (Plant) Rel Props:Source_db:cmaup_ingredients