Xenovulene A
PubChem CID: 9863607
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| Compound Synonyms | xenovulene A, CHEBI:66336, (1S,2S,5E,9E,12R,17R,20S)-15-hydroxy-5,8,8,12-tetramethyl-13,19-dioxatetracyclo[12.5.1.02,12.017,20]icosa-5,9,14-trien-16-one, (2aR,5aR,11E,14aS,14bS,14cS)-4-hydroxy-5a,9,9,12-tetramethyl-2a,5a,6,9,10,13,14,14a,14b,14c-decahydro-1,5-dioxacyclopenta[cd]cycloundeca[f]inden-3(2)-one, (1S,2S,5E,9E,12R,17R,20S)-15-hydroxy-5,8,8,12-tetramethyl-13,19-dioxatetracyclo(12.5.1.02,12.017,20)icosa-5,9,14-trien-16-one, (2aR,5aR,11E,14aS,14bS,14cS)-4-hydroxy-5a,9,9,12-tetramethyl-2a,5a,6,9,10,13,14,14a,14b,14c-decahydro-1,5-dioxacyclopenta(cd)cycloundeca(f)inden-3(2)-one, Q27134884 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2S,5E,9E,12R,17R,20S)-15-hydroxy-5,8,8,12-tetramethyl-13,19-dioxatetracyclo[12.5.1.02,12.017,20]icosa-5,9,14-trien-16-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C22H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WDFUVZRTUNQXHC-KVPIFFDFSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -7.744 |
| Rotatable Bond Count | 0.0 |
| Logd | 6.406 |
| Compound Name | Xenovulene A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.305363600000001 |
| Inchi | InChI=1S/C22H30O4/c1-13-6-7-15-19-16-14(12-25-19)17(23)18(24)20(16)26-22(15,4)10-5-9-21(2,3)11-8-13/h5,8-9,14-16,19,24H,6-7,10-12H2,1-4H3/b9-5+,13-8+/t14-,15-,16-,19-,22+/m0/s1 |
| Smiles | C/C/1=C\CC(/C=C/C[C@@]2([C@@H](CC1)[C@H]3[C@@H]4[C@H](CO3)C(=O)C(=C4O2)O)C)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Wandoo (Plant) Rel Props:Source_db:cmaup_ingredients