(3S,3aS,6E,10E,12aR)-6,10,12a-trimethyl-3-(prop-1-en-2-yl)-3,3a,4,5,8,9,12,12a-octahydrocyclopenta[11]annulen-1(2H)-one
PubChem CID: 51039830
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| Compound Synonyms | Q27138286, (3S,3aS,6E,10E,12aR)-6,10,12a-trimethyl-3-(prop-1-en-2-yl)-3,3a,4,5,8,9,12,12a-octahydrocyclopenta[11]annulen-1(2H)-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C20H30O |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNHJVFUOEQKJEA-CEEAILBXSA-N |
| Fcsp3 | 0.65 |
| Logs | -5.627 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.565 |
| Compound Name | (3S,3aS,6E,10E,12aR)-6,10,12a-trimethyl-3-(prop-1-en-2-yl)-3,3a,4,5,8,9,12,12a-octahydrocyclopenta[11]annulen-1(2H)-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.23 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 286.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.5488458 |
| Inchi | InChI=1S/C20H30O/c1-14(2)17-13-19(21)20(5)12-11-16(4)8-6-7-15(3)9-10-18(17)20/h7,11,17-18H,1,6,8-10,12-13H2,2-5H3/b15-7+,16-11+/t17-,18+,20-/m1/s1 |
| Smiles | C/C/1=C\CC/C(=C/C[C@@]2([C@@H](CC1)[C@H](CC2=O)C(=C)C)C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Polygonatum Kingianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all