15,16-bisnor-13-oxo-8(17),11Elabdadien-19-oic acid
PubChem CID: 10085628
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| Compound Synonyms | 15,16-bisnor-13-oxo-8(17),11Elabdadien-19-oic acid, CHEMBL4105220, CHEBI:69973, Q27138318, (1S,4aS,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(E)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4aS,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(E)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C18H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BQLIBSZGTNAGNT-OQOGXPRXSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.276 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.111 |
| Compound Name | 15,16-bisnor-13-oxo-8(17),11Elabdadien-19-oic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 290.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6348986 |
| Inchi | InChI=1S/C18H26O3/c1-12-6-9-15-17(3,14(12)8-7-13(2)19)10-5-11-18(15,4)16(20)21/h7-8,14-15H,1,5-6,9-11H2,2-4H3,(H,20,21)/b8-7+/t14-,15+,17+,18-/m0/s1 |
| Smiles | CC(=O)/C=C/[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients