(4S,6S,7S,12S)-7-hydroxy-4,16,16-trimethyl-9-methylidene-5-oxatricyclo[10.3.1.04,6]hexadec-1(15)-en-2-one
PubChem CID: 162905450
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4S,6S,7S,12S)-7-hydroxy-4,16,16-trimethyl-9-methylidene-5-oxatricyclo[10.3.1.04,6]hexadec-1(15)-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C19H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOLAXAWUGWLWRE-CJCBUOBESA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -3.853 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.495 |
| Compound Name | (4S,6S,7S,12S)-7-hydroxy-4,16,16-trimethyl-9-methylidene-5-oxatricyclo[10.3.1.04,6]hexadec-1(15)-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 304.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6867660000000004 |
| Inchi | InChI=1S/C19H28O3/c1-12-8-9-13-6-5-7-14(18(13,2)3)16(21)11-19(4)17(22-19)15(20)10-12/h7,13,15,17,20H,1,5-6,8-11H2,2-4H3/t13-,15-,17-,19-/m0/s1 |
| Smiles | C[C@]12CC(=O)C3=CCC[C@H](C3(C)C)CCC(=C)C[C@@H]([C@@H]1O2)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picris Kamtschatica (Plant) Rel Props:Source_db:cmaup_ingredients