CID 443457
PubChem CID: 443457
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| Compound Synonyms | Gibberellin A4, (1R,2R,5R,8R,9S,10R,12S)-12-Hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid, SCHEMBL7601319, LMPR0104170021, (1R,2R,5R,8R,9S,10R,12S)-12-HYDROXY-11-METHYL-6-METHYLIDENE-16-OXO-15-OXAPENTACYCLO[9.3.2.1?,?.0(1),(1)?.0(2),?]HEPTADECANE-9-CARBOXYLIC ACID |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 685.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,5R,8R,9S,10R,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C19H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RSQSQJNRHICNNH-WTVOOMFRSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -2.813 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.444 |
| Compound Name | CID 443457 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8932552000000005 |
| Inchi | InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17?,18+,19-/m1/s1 |
| Smiles | CC12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O |
| Nring | 2.0 |
| 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