(1S,4R,5S,8R,9R,10S,12R,13S)-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID: 51371128
Connections displayed (default: 10).
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| Compound Synonyms | HMS3260L20, Tox21_500299, CCG-221603, NCGC00260984-01, NCGC00507748-01 |
|---|---|
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 429.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4R,5S,8R,9R,10S,12R,13S)-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C16H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXYIRMFQILZOAM-GCGZZSRJSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.725 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.69 |
| Compound Name | (1S,4R,5S,8R,9R,10S,12R,13S)-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 298.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8478498 |
| Inchi | InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10+,11+,12+,13-,14+,15-,16-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@H]([C@H](O[C@H]3[C@]24[C@@H]1CC[C@@](O3)(OO4)C)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients