(1R,4aS,10aR)-5-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID: 21632854
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4aS,10aR)-5-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C21H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JSYXVZUBVBFHGI-GQWLDOHISA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.024 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.238 |
| Compound Name | (1R,4aS,10aR)-5-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7522953999999995 |
| Inchi | InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,16(13)17(22)18(14)25-5)9-6-10-21(15,4)19(23)24/h11-12,15,22H,6-10H2,1-5H3,(H,23,24)/t15-,20+,21-/m1/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oxytropis Myriophylla (Plant) Rel Props:Source_db:cmaup_ingredients