(1R,4aR,4bR,6S,10aR)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
PubChem CID: 49871253
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4aR,4bR,6S,10aR)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C21H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AOYBQYSCAFDMNF-FSAOVCISSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -3.857 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.511 |
| Compound Name | (1R,4aR,4bR,6S,10aR)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 332.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.236000799999999 |
| Inchi | InChI=1S/C21H32O3/c1-13(2)15-11-14-7-8-18-20(3,16(14)12-17(15)24-5)9-6-10-21(18,4)19(22)23/h7,11,13,16-18H,6,8-10,12H2,1-5H3,(H,22,23)/t16-,17-,18+,20+,21+/m0/s1 |
| Smiles | CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2C[C@@H]1OC)(CCC[C@@]3(C)C(=O)O)C |
| 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