(3R)-5-[(1R,4aR,8aR)-2-hydroxyimino-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
PubChem CID: 162910045
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| Topological Polar Surface Area | 69.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R)-5-[(1R,4aR,8aR)-2-hydroxyimino-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C19H33NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHAJYQBEQORBKS-DZASIIFFSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -4.461 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.283 |
| Compound Name | (3R)-5-[(1R,4aR,8aR)-2-hydroxyimino-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 323.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 323.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 323.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.6781574 |
| Inchi | InChI=1S/C19H33NO3/c1-13(12-17(21)22)6-7-14-15(20-23)8-9-16-18(2,3)10-5-11-19(14,16)4/h13-14,16,23H,5-12H2,1-4H3,(H,21,22)/t13-,14+,16-,19+/m1/s1 |
| Smiles | C[C@H](CC[C@H]1C(=NO)CC[C@H]2[C@]1(CCCC2(C)C)C)CC(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Polygama (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Niruri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Uncaria Callophylla (Plant) Rel Props:Source_db:cmaup_ingredients