1,10-Seco-Withametelin B
PubChem CID: 44425456
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| Compound Synonyms | 1,10-seco-Withametelin B, CHEMBL231550 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 977.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (9R)-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C28H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CNWDLTNXJPRUTP-VCYHHTQYSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -6.154 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.309 |
| Compound Name | 1,10-Seco-Withametelin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 452.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5095642000000025 |
| Inchi | InChI=1S/C28H36O5/c1-15-17-10-11-27(3)21(19(17)12-23-18(15)6-5-7-25(29)32-23)8-9-22(27)20-14-31-28(4)13-24(20)33-26(30)16(28)2/h5-6,17,19-24H,2,7-14H2,1,3-4H3/t17?,19?,20-,21?,22?,23+,24+,27?,28+/m0/s1 |
| Smiles | CC1=C2C=CCC(=O)O[C@@H]2CC3C1CCC4(C3CCC4[C@@H]5CO[C@@]6(C[C@H]5OC(=O)C6=C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all