8,8a-Dimethyl-2-(1-methylethylidene)-1,2,3,7,8,8a-hexahydronaphthalene
PubChem CID: 6431532
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| Compound Synonyms | VZHQDHQAMFXIJW-CGTZTZSPSA-N, 3-Oxoandrost-4-ene-17B-carboxaldehyde, 8,8a-Dimethyl-2-(1-methylethylidene)-1,2,3,7,8,8a-hexahydronaphthalene |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Is Pains | False |
| Molecular Formula | C20H28O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VZHQDHQAMFXIJW-CGTZTZSPSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 8,8a-Dimethyl-2-(1-methylethylidene)-1,2,3,7,8,8a-hexahydronaphthalene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 300.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9362404 |
| Inchi | InChI=1S/C20H28O2/c1-19-9-7-15(22)11-13(19)3-5-16-17-6-4-14(12-21)20(17,2)10-8-18(16)19/h11-12,14,16-18H,3-10H2,1-2H3/t14-,16?,17?,18?,19+,20-/m1/s1 |
| Smiles | C[C@]12CCC3C(C1CC[C@@H]2C=O)CCC4=CC(=O)CC[C@]34C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients