(2R,9R,13R,19S,20S)-2,5,10,13,19,20-hexamethyl-6-propan-2-yl-18-oxahexacyclo[11.9.0.02,10.05,9.014,20.017,19]docosane
PubChem CID: 5317142
Connections displayed (default: 10).
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| Topological Polar Surface Area | 12.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 787.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,9R,13R,19S,20S)-2,5,10,13,19,20-hexamethyl-6-propan-2-yl-18-oxahexacyclo[11.9.0.02,10.05,9.014,20.017,19]docosane |
| Prediction Hob | 1.0 |
| Xlogp | 9.5 |
| Molecular Formula | C30H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJXZAERDMZCHNE-YBDTXTADSA-N |
| Fcsp3 | 1.0 |
| Logs | -6.989 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.414 |
| Compound Name | (2R,9R,13R,19S,20S)-2,5,10,13,19,20-hexamethyl-6-propan-2-yl-18-oxahexacyclo[11.9.0.02,10.05,9.014,20.017,19]docosane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.4173198 |
| Inchi | InChI=1S/C30H50O/c1-19(2)20-9-10-21-25(20,3)15-17-28(6)23-13-14-29(7)22(11-12-24-30(29,8)31-24)26(23,4)16-18-27(21,28)5/h19-24H,9-18H2,1-8H3/t20?,21-,22?,23?,24?,25?,26+,27?,28-,29+,30-/m1/s1 |
| Smiles | CC(C)C1CC[C@@H]2C1(CC[C@]3(C2(CC[C@@]4(C3CC[C@]5(C4CCC6[C@]5(O6)C)C)C)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Capillus-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients