[(1R,2S,5R,6S,7S,8S,9S,10S,11R)-7-acetyloxy-9-hydroxy-12,12-dimethylspiro[17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-6,2'-oxirane]-10-yl] acetate
PubChem CID: 162652851
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| Compound Synonyms | CHEMBL4752078 |
|---|---|
| Topological Polar Surface Area | 94.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,5R,6S,7S,8S,9S,10S,11R)-7-acetyloxy-9-hydroxy-12,12-dimethylspiro[17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-6,2'-oxirane]-10-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C24H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FNJCOGCHAIRWMR-DGZIZKKJSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -1.26 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.037 |
| Compound Name | [(1R,2S,5R,6S,7S,8S,9S,10S,11R)-7-acetyloxy-9-hydroxy-12,12-dimethylspiro[17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-6,2'-oxirane]-10-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8828798000000004 |
| Inchi | InChI=1S/C24H34O7/c1-13(25)30-18-17-20(3,4)8-5-9-21(17)11-29-24(18,27)22-10-15(6-7-16(21)22)23(12-28-23)19(22)31-14(2)26/h15-19,27H,5-12H2,1-4H3/t15-,16+,17-,18+,19+,21-,22+,23-,24-/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@H]2[C@]3(CCCC2(C)C)CO[C@]1([C@]45[C@H]3CC[C@H](C4)[C@@]6([C@H]5OC(=O)C)CO6)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Serra (Plant) Rel Props:Source_db:cmaup_ingredients