[(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
PubChem CID: 16680129
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL224775 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 831.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Is Pains | False |
| Molecular Formula | C28H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOIMWOSWVYLKKV-NLHDQFFUSA-N |
| Fcsp3 | 0.8571428571428571 |
| Rotatable Bond Count | 4.0 |
| Compound Name | [(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.324 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 444.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 444.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.755467200000001 |
| Inchi | InChI=1S/C28H44O4/c1-8-25(4)13-9-14-26(5)20(25)12-15-27(6)21-11-10-19(17(2)29)24(31)28(21,7)23(16-22(26)27)32-18(3)30/h10,20-24,31H,8-9,11-16H2,1-7H3/t20-,21-,22+,23-,24-,25-,26-,27-,28+/m0/s1 |
| Smiles | CC[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@@H]([C@]4([C@H]3CC=C([C@@H]4O)C(=O)C)C)OC(=O)C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xanthorrhoea Resinosa (Plant) Rel Props:Source_db:cmaup_ingredients