(1S,2S,5S,7S,9S,10R,13R,14S)-5,10,14-trimethylspiro[6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,5'-cyclohex-2-ene]-1',4',15-trione
PubChem CID: 14564370
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,5S,7S,9S,10R,13R,14S)-5,10,14-trimethylspiro[6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,5'-cyclohex-2-ene]-1',4',15-trione |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C26H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CQCNPEVRQMVQSM-NYBKKNBDSA-N |
| Fcsp3 | 0.8076923076923077 |
| Logs | -4.682 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.157 |
| Compound Name | (1S,2S,5S,7S,9S,10R,13R,14S)-5,10,14-trimethylspiro[6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,5'-cyclohex-2-ene]-1',4',15-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.872328600000001 |
| Inchi | InChI=1S/C26H34O5/c1-22-11-7-18-23(2)9-4-10-25(18,15-30-21(23)29)17(22)8-12-24(3)19(22)14-26(31-24)13-16(27)5-6-20(26)28/h5-6,17-19H,4,7-15H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-,26+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@@]4(CCC[C@@]3([C@H]1CC[C@]5([C@H]2C[C@]6(O5)CC(=O)C=CC6=O)C)COC4=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Pierrei (Plant) Rel Props:Source_db:cmaup_ingredients