[(2R,4S,5S,6S,9S)-2-hydroxy-6,9-dimethyl-3,12-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),13-dien-4-yl] acetate
PubChem CID: 163004573
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| Topological Polar Surface Area | 93.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 731.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,4S,5S,6S,9S)-2-hydroxy-6,9-dimethyl-3,12-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),13-dien-4-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Is Pains | False |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SSTPXHMFLAIYCK-SBOLLCQGSA-N |
| Fcsp3 | 0.6818181818181818 |
| Rotatable Bond Count | 3.0 |
| Compound Name | [(2R,4S,5S,6S,9S)-2-hydroxy-6,9-dimethyl-3,12-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),13-dien-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.122994857142858 |
| Inchi | InChI=1S/C22H28O6/c1-11(2)15-17(28-12(3)23)18(25)22(26)19-16-13(10-27-19)14(24)6-7-20(16,4)8-9-21(15,22)5/h10-11,15,17,26H,6-9H2,1-5H3/t15-,17+,20-,21+,22+/m1/s1 |
| Smiles | CC(C)[C@@H]1[C@@H](C(=O)[C@]2([C@]1(CC[C@]3(CCC(=O)C4=COC2=C43)C)C)O)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ulmus Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients