(1'R,2R,2'R,4'R,5R,7'S,8'S,9'S,12'S,13'S,16'S,18'S)-16'-hydroxy-5,7',9',13'-tetramethylspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-10'-one
PubChem CID: 162917275
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 763.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1'R,2R,2'R,4'R,5R,7'S,8'S,9'S,12'S,13'S,16'S,18'S)-16'-hydroxy-5,7',9',13'-tetramethylspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-10'-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C28H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OXLGJTRVVNGJRK-PZXJCZAXSA-N |
| Fcsp3 | 0.9642857142857144 |
| Logs | -5.36 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.926 |
| Compound Name | (1'R,2R,2'R,4'R,5R,7'S,8'S,9'S,12'S,13'S,16'S,18'S)-16'-hydroxy-5,7',9',13'-tetramethylspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-10'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 428.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.031973400000002 |
| Inchi | InChI=1S/C28H44O3/c1-16-7-10-28(31-15-16)14-18-11-23-21-6-5-19-12-20(29)8-9-26(19,3)22(21)13-24(30)27(23,4)25(18)17(28)2/h16-23,25,29H,5-15H2,1-4H3/t16-,17+,18-,19+,20+,21-,22+,23-,25-,26+,27-,28-/m1/s1 |
| Smiles | C[C@@H]1CC[C@]2(C[C@H]3C[C@@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@@]6([C@H]5CC(=O)[C@@]4([C@@H]3[C@@H]2C)C)C)O)OC1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrostis Epigeios (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clematis Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Litsea Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients