[(1S,4aS,4bR,6S,6aR,8S,9S,10aS,10bR,12aS)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate
PubChem CID: 21574600
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| Compound Synonyms | CHEMBL465072 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4aS,4bR,6S,6aR,8S,9S,10aS,10bR,12aS)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C28H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYCIWRABWJCETB-NTWAHVCQSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -4.686 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.361 |
| Compound Name | [(1S,4aS,4bR,6S,6aR,8S,9S,10aS,10bR,12aS)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 446.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.843566400000001 |
| Inchi | InChI=1S/C28H46O4/c1-8-25(4)11-9-12-26(5)21(25)10-13-27(6)22-14-20(31)19(17(2)29)16-28(22,7)24(15-23(26)27)32-18(3)30/h19-24,31H,8-16H2,1-7H3/t19-,20+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1 |
| Smiles | CC[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@@H]([C@]4([C@H]3C[C@@H]([C@H](C4)C(=O)C)O)C)OC(=O)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Crepis Foetida (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Monachosorum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rothia Indica (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Salvia Karabachensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all