1-[(1R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-7-ethyl-1,12-dihydroxy-4b,7,10a,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-2-yl]ethanone
PubChem CID: 42632548
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 727.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1-[(1R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-7-ethyl-1,12-dihydroxy-4b,7,10a,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-2-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Molecular Formula | C26H42O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UMVZFBCJEYISPX-XGLHVHMQSA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -4.227 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.898 |
| Compound Name | 1-[(1R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-7-ethyl-1,12-dihydroxy-4b,7,10a,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-2-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 402.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.267737800000001 |
| Inchi | InChI=1S/C26H42O3/c1-7-23(3)12-8-13-24(4)18(23)11-14-25(5)19-10-9-17(16(2)27)22(29)26(19,6)21(28)15-20(24)25/h9,18-22,28-29H,7-8,10-15H2,1-6H3/t18-,19-,20+,21-,22-,23-,24-,25-,26+/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)O)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