(1R,4aR,5S,8aR)-5-[(E)-3-carboxybut-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID: 162928033
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4aR,5S,8aR)-5-[(E)-3-carboxybut-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C19H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JXHQWTYFUSHCGX-FBUUFYRDSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -3.213 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.411 |
| Compound Name | (1R,4aR,5S,8aR)-5-[(E)-3-carboxybut-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 320.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.0763598 |
| Inchi | InChI=1S/C19H28O4/c1-12-7-9-15-18(3,10-5-11-19(15,4)17(22)23)14(12)8-6-13(2)16(20)21/h6,14-15H,1,5,7-11H2,2-4H3,(H,20,21)(H,22,23)/b13-6+/t14-,15+,18+,19+/m0/s1 |
| Smiles | C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@@]2(C)C(=O)O)C)/C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erucastrum Gallicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Stipuleanatus (Plant) Rel Props:Source_db:cmaup_ingredients