Withawrightolide
PubChem CID: 71719425
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| Compound Synonyms | Withawrightolide, (1R,5R,8R)-8-((1S,2R,5S,7S,8R,10S,11S,14R,15S)-8-hydroxy-2,15-dimethyl-3-oxo-14-pentacyclo(8.7.0.02,7.05,7.011,15)heptadecanyl)-5-methyl-4-methylidene-2,6-dioxabicyclo(3.3.1)nonan-3-one, (1R,5R,8R)-8-[(1S,2R,5S,7S,8R,10S,11S,14R,15S)-8-hydroxy-2,15-dimethyl-3-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one, CHEMBL2333165 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 973.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,5R,8R)-8-[(1S,2R,5S,7S,8R,10S,11S,14R,15S)-8-hydroxy-2,15-dimethyl-3-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C28H38O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RWZUJIPMFKTTKN-LWNWQIFTSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.547 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.308 |
| Compound Name | Withawrightolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 454.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1629634000000015 |
| Inchi | InChI=1S/C28H38O5/c1-14-24(31)33-21-12-26(14,3)32-13-17(21)19-6-5-18-16-10-23(30)28-11-15(28)9-22(29)27(28,4)20(16)7-8-25(18,19)2/h15-21,23,30H,1,5-13H2,2-4H3/t15-,16+,17+,18+,19-,20+,21-,23-,25+,26-,27+,28-/m1/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@@H]4CO[C@@]5(C[C@H]4OC(=O)C5=C)C)C[C@H]([C@]67[C@@]3(C(=O)C[C@@H]6C7)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Wrightii (Plant) Rel Props:Source_db:cmaup_ingredients