CID 167799
PubChem CID: 167799
Connections displayed (default: 10).
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| Compound Synonyms | Ergone, (1R,9AR,9BR,11AR)-1-[(2R,3E,5R)-5,6-DIMETHYLHEPT-3-EN-2-YL]-9A,11A-DIMETHYL-1H,2H,3H,8H,9H,9BH,10H,11H-CYCLOPENTA[A]PHENANTHREN-7-ONE, (9R,10R,13R,17R)-17-[(2R,5R)-5,6-Dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 806.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.8 |
| Molecular Formula | C28H40O |
| Prediction Swissadme | 0.0 |
| Inchi Key | OIMXTYUHMBQQJM-CXZAJWDXSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -6.681 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.909 |
| Compound Name | CID 167799 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.308 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 392.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.294287400000001 |
| Inchi | InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24,26H,11-16H2,1-6H3/t19-,20+,24+,26-,27-,28+/m0/s1 |
| Smiles | C[C@H](C=C[C@H](C)C(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cytisus Caramanicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Embelia Barbeyana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Bovei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neonotonia Wightii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Verbascum Fruticulosum (Plant) Rel Props:Source_db:cmaup_ingredients