(4aR,8R)-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID: 5321191
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aR,8R)-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Is Pains | False |
| Molecular Formula | C27H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GIQOHSBJFWWSAH-DCJPUWOSSA-N |
| Fcsp3 | 0.5555555555555556 |
| Rotatable Bond Count | 8.0 |
| Compound Name | (4aR,8R)-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.256 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 440.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 440.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.748146 |
| Inchi | InChI=1S/C27H36O5/c1-18(13-16-28)11-12-21-19(2)17-22(32-24(29)20-9-6-5-7-10-20)23-26(21,3)14-8-15-27(23,4)25(30)31/h5-7,9-10,13,21-23,28H,2,8,11-12,14-17H2,1,3-4H3,(H,30,31)/b18-13+/t21?,22-,23?,26-,27?/m1/s1 |
| Smiles | C/C(=C\CO)/CCC1C(=C)C[C@H](C2[C@@]1(CCCC2(C)C(=O)O)C)OC(=O)C3=CC=CC=C3 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scoparia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients