CID 5318392
PubChem CID: 5318392
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| Compound Synonyms | Tripterifordin, Hypodiolide A, 139122-81-9, 6-Hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one, BCP33605, AKOS032948167, 6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.1?,?.0(1),(1)(1).0(2),?]nonadecan-13-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLMZPLYXGZZBCX-UHFFFAOYSA-N |
| Fcsp3 | 0.95 |
| Rotatable Bond Count | 0.0 |
| Compound Name | CID 5318392 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2273334 |
| Inchi | InChI=1S/C20H30O3/c1-17-7-3-8-20(12-23-16(17)21)14(17)6-9-19-10-13(4-5-15(19)20)18(2,22)11-19/h13-15,22H,3-12H2,1-2H3 |
| Smiles | CC12CCCC3(C1CCC45C3CCC(C4)C(C5)(C)O)COC2=O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients