(1R,4aR,4bR,10S,10aR)-10-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID: 46895239
Connections displayed (default: 10).
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| Topological Polar Surface Area | 94.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4aR,4bR,10S,10aR)-10-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QMSWKASVXHXIKB-JUNANHINSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.11 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.159 |
| Compound Name | (1R,4aR,4bR,10S,10aR)-10-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0464218000000005 |
| Inchi | InChI=1S/C20H28O5/c1-18(2,25)13-8-11-9-15(22)16-19(3,12(11)10-14(13)21)6-5-7-20(16,4)17(23)24/h8-9,12,15-16,22,25H,5-7,10H2,1-4H3,(H,23,24)/t12-,15-,16+,19+,20+/m0/s1 |
| Smiles | C[C@]12CCC[C@@]([C@@H]1[C@H](C=C3[C@@H]2CC(=O)C(=C3)C(C)(C)O)O)(C)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Racemosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brucea Antidysenterica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phagnalon Atlanticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Squamopappus Skutchii (Plant) Rel Props:Source_db:cmaup_ingredients