[(2S,3R,4R,4aS,4bR,7R,8aR,9R,10aS)-9-acetyloxy-2-benzoyloxy-7-ethenyl-4,8a-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-3-yl] benzoate
PubChem CID: 162994603
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 154.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3R,4R,4aS,4bR,7R,8aR,9R,10aS)-9-acetyloxy-2-benzoyloxy-7-ethenyl-4,8a-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-3-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C36H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGBMYUCMAGCHPH-DDWORRJFSA-N |
| Fcsp3 | 0.4722222222222222 |
| Logs | -4.663 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.401 |
| Compound Name | [(2S,3R,4R,4aS,4bR,7R,8aR,9R,10aS)-9-acetyloxy-2-benzoyloxy-7-ethenyl-4,8a-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-3-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 632.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1590206782608705 |
| Inchi | InChI=1S/C36H40O10/c1-7-34(5)19-23(38)27-35(6)24(18-25(44-20(2)37)36(27,43)32(34)42)33(3,4)29(46-31(41)22-16-12-9-13-17-22)26(28(35)39)45-30(40)21-14-10-8-11-15-21/h7-17,24-29,39,43H,1,18-19H2,2-6H3/t24-,25+,26+,27+,28-,29+,34-,35-,36-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]([C@H]([C@H](C2(C)C)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)O)([C@@H]5[C@@]1(C(=O)[C@@](CC5=O)(C)C=C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asplenium Nidus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Inopinatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Celmisia Petriei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cirsium Helenioides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Clusia Torresii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ferula Assa-Foetida (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Handroanthus Guayacan (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Populus Tremula (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Primula Veris (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Senecio Integerrimus (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Ulmus Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients