Gibberellin-A-12
PubChem CID: 3081953
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| Compound Synonyms | Gibberellin-A-12, Gibbane-1,10-dicarboxylic acid, 1,4a-dimethyl-8-methylene-, (1alpha,4aalpha,4bbeta,10beta)-, (2S,3S,4R,8S,9S)-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4R,8S,9S)-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UJFQJDAESQJXTG-QDFQPQKRSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.652 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.199 |
| Compound Name | Gibberellin-A-12 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.207228000000001 |
| Inchi | InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12?,13-,14+,15-,18-,19+,20?/m0/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1[C@@H](C34[C@H]2CCC(C3)C(=C)C4)C(=O)O)(C)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Opposita (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients