(3Z,5Z,7E)-3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-oxocin-7-ol
PubChem CID: 10427513
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3Z,5Z,7E)-3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-oxocin-7-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C23H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MAEKWBKBDRQLTC-BOXQRUPDSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -3.533 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.714 |
| Compound Name | (3Z,5Z,7E)-3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-oxocin-7-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 342.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.356642600000001 |
| Inchi | InChI=1S/C23H34O2/c1-17-9-12-21-22(2,3)13-6-14-23(21,4)20(17)11-10-18-7-5-8-19(24)16-25-15-18/h5,7-8,16,21,24H,6,9-15H2,1-4H3/b8-5-,18-7-,19-16+/t21-,23+/m0/s1 |
| Smiles | CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CC/C/3=C/C=C\C(=C/OC3)\O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Finetianum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Smithii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Drosera Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients