[(1R,4R,6R,7S,8R,9R,10S,11S,13S)-6,7-diacetyloxy-8-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 10624422
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 952.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,4R,6R,7S,8R,9R,10S,11S,13S)-6,7-diacetyloxy-8-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C26H36O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UDGFJJSRKHOJOL-IVKVTPDQSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -3.738 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.74 |
| Compound Name | [(1R,4R,6R,7S,8R,9R,10S,11S,13S)-6,7-diacetyloxy-8-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 476.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 476.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.162709200000001 |
| Inchi | InChI=1S/C26H36O8/c1-12-16-10-17(32-13(2)27)20-25(7)18(8-9-26(20,11-16)21(12)30)24(5,6)23(34-15(4)29)19(22(25)31)33-14(3)28/h16-20,22-23,31H,1,8-11H2,2-7H3/t16-,17+,18-,19+,20+,22+,23+,25-,26-/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]4([C@H](CC3)C([C@H]([C@H]([C@@H]4O)OC(=O)C)OC(=O)C)(C)C)C)C(=O)C2=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Lungshengensis (Plant) Rel Props:Source_db:cmaup_ingredients