(1R,2R,5R,7R,9S,10S,11S)-5-ethenyl-9-hydroxy-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecane-8,16-dione
PubChem CID: 44575189
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| Compound Synonyms | CHEMBL480473 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 642.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,5R,7R,9S,10S,11S)-5-ethenyl-9-hydroxy-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecane-8,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LLZLGNRWPHGJGY-VSKBKUQMSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.379 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.213 |
| Compound Name | (1R,2R,5R,7R,9S,10S,11S)-5-ethenyl-9-hydroxy-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecane-8,16-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8952280000000004 |
| Inchi | InChI=1S/C20H28O4/c1-5-17(2)9-10-19(4)12(11-17)13(21)14(22)15-18(3)7-6-8-20(15,19)24-16(18)23/h5,12,14-15,22H,1,6-11H2,2-4H3/t12-,14+,15+,17+,18-,19+,20+/m0/s1 |
| Smiles | C[C@]1(CC[C@@]2([C@@H](C1)C(=O)[C@H]([C@H]3[C@]24CCC[C@@]3(C(=O)O4)C)O)C)C=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Holarrhena Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients