(1S,1'S,2S,2'S,5S,5'S,6S,6'S,9'R,10R,12R,12'R,14S)-2'-hydroxy-2',6',11',14-tetramethyl-9-methylidenespiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-5,14'-8-oxatetracyclo[10.2.1.01,10.05,9]pentadec-10-ene]-4,7'-dione
PubChem CID: 163027362
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,1'S,2S,2'S,5S,5'S,6S,6'S,9'R,10R,12R,12'R,14S)-2'-hydroxy-2',6',11',14-tetramethyl-9-methylidenespiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-5,14'-8-oxatetracyclo[10.2.1.01,10.05,9]pentadec-10-ene]-4,7'-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C30H38O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QGRCUWMDPQZUNT-IATCNONPSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.647 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.492 |
| Compound Name | (1S,1'S,2S,2'S,5S,5'S,6S,6'S,9'R,10R,12R,12'R,14S)-2'-hydroxy-2',6',11',14-tetramethyl-9-methylidenespiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-5,14'-8-oxatetracyclo[10.2.1.01,10.05,9]pentadec-10-ene]-4,7'-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 494.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.330493600000002 |
| Inchi | InChI=1S/C30H38O6/c1-13-6-7-19-24(22-18(13)10-20-28(22,5)36-20)35-26(32)29(19)11-16-12-30(29)21(14(16)2)23-17(8-9-27(30,4)33)15(3)25(31)34-23/h15-20,22-24,33H,1,6-12H2,2-5H3/t15-,16-,17-,18-,19+,20+,22-,23+,24-,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@]([C@]34C[C@H](C[C@]35[C@@H]6CCC(=C)[C@@H]7C[C@@H]8[C@]([C@@H]7[C@H]6OC5=O)(O8)C)C(=C4[C@@H]2OC1=O)C)(C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Rutifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ethulia Conyzoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Potamogeton Malaianus (Plant) Rel Props:Source_db:cmaup_ingredients