(4S,6Z,8R,9aS)-7-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-4,8-dihydroxy-4,5,8,9a-tetrahydrofuro[2,3-b]oxocin-2-one
PubChem CID: 162856696
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4S,6Z,8R,9aS)-7-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-4,8-dihydroxy-4,5,8,9a-tetrahydrofuro[2,3-b]oxocin-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C25H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IOVKTBXSZVGHQM-JGKGRSOCSA-N |
| Fcsp3 | 0.72 |
| Logs | -4.642 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.394 |
| Compound Name | (4S,6Z,8R,9aS)-7-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-4,8-dihydroxy-4,5,8,9a-tetrahydrofuro[2,3-b]oxocin-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.404459600000002 |
| Inchi | InChI=1S/C25H36O5/c1-15-6-11-20-24(2,3)12-5-13-25(20,4)18(15)9-7-16-8-10-19(26)17-14-21(27)29-23(17)30-22(16)28/h8,14,19-20,22-23,26,28H,5-7,9-13H2,1-4H3/b16-8-/t19-,20-,22+,23+,25+/m0/s1 |
| Smiles | CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CC/C/3=C/C[C@@H](C4=CC(=O)O[C@@H]4O[C@H]3O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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