[(1S,4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1-ethyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
PubChem CID: 14395313
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| Compound Synonyms | CHEMBL5202504 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1-ethyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 7.6 |
| Molecular Formula | C28H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZYZCVQQKYLXMA-MRPYZOCESA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -5.377 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.566 |
| Compound Name | [(1S,4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1-ethyl-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 | 428.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 428.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.009073400000001 |
| Inchi | InChI=1S/C28H44O3/c1-8-25(4)13-9-14-26(5)21(25)12-15-27(6)22-11-10-20(18(2)29)17-28(22,7)24(16-23(26)27)31-19(3)30/h10,21-24H,8-9,11-17H2,1-7H3/t21-,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(C4)C(=O)C)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 - 2. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Monachosorum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salvia Karabachensis (Plant) Rel Props:Source_db:cmaup_ingredients