(+)-Pseudocordatolide C
PubChem CID: 467236
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| Compound Synonyms | Pseudocordatolide C, (+)-Pseudocordatolide C, NSC692296, (10S,11S,12R)-12-hydroxy-6,10,11,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one, pseudocardatolide C, CHEMBL507953, NSC-692296 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (10S,11S,12R)-12-hydroxy-6,10,11,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AAPFBQWCKBJQGL-OHUAYANFSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.781 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.451 |
| Compound Name | (+)-Pseudocordatolide C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6259242000000005 |
| Inchi | InChI=1S/C20H22O5/c1-9-8-13(21)24-17-12-6-7-20(4,5)25-18(12)15-16(22)10(2)11(3)23-19(15)14(9)17/h6-8,10-11,16,22H,1-5H3/t10-,11+,16-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](OC2=C3C(=CC(=O)OC3=C4C=CC(OC4=C2[C@@H]1O)(C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Lanigerum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Calophyllum Teysmannii (Plant) Rel Props:Source_db:cmaup_ingredients