[(1S,4S,5S,6R,9S,12S,16S)-5,9-dihydroxy-4,13-dimethyl-3,8-dioxo-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadec-13-en-16-yl] acetate
PubChem CID: 163036031
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,4S,5S,6R,9S,12S,16S)-5,9-dihydroxy-4,13-dimethyl-3,8-dioxo-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadec-13-en-16-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C17H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SOZLJWBOQDILOM-HPTBQZKASA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -3.463 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.693 |
| Compound Name | [(1S,4S,5S,6R,9S,12S,16S)-5,9-dihydroxy-4,13-dimethyl-3,8-dioxo-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadec-13-en-16-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 368.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3364956000000006 |
| Inchi | InChI=1S/C17H20O9/c1-7-6-16-17(22,8(2)13(19)26-16)12-11(23-9(3)18)15(21,14(20)24-12)5-4-10(7)25-16/h6,8,10-12,21-22H,4-5H2,1-3H3/t8-,10+,11+,12-,15+,16+,17+/m1/s1 |
| Smiles | C[C@@H]1C(=O)O[C@@]23[C@]1([C@H]4[C@@H]([C@@](CC[C@H](O2)C(=C3)C)(C(=O)O4)O)OC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Subcuneatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Castanea Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elaphoglossum Lindbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ferula Ammoniacum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Leucocarpus Perfoliatus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pistacia Atlantica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Rapanea Neurophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rogeria Adenophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Stemodia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Trifolium Hybridum (Plant) Rel Props:Source_db:cmaup_ingredients