[(8R,9R)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-2-oxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-18-yl] acetate
PubChem CID: 5321199
Connections displayed (default: 10).
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(8R,9R)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-2-oxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-18-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C22H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JUJKSMRAYVDOKO-DBGUNHCTSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.804 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.675 |
| Compound Name | [(8R,9R)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-2-oxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-18-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8896450000000007 |
| Inchi | InChI=1S/C22H30O7/c1-10-12-7-13(24)15-21(8-12,17(10)28-11(2)23)19(26)29-14-5-6-20(3,4)16-18(25)27-9-22(14,15)16/h12-18,24-25H,1,5-9H2,2-4H3/t12?,13?,14?,15?,16-,17?,18-,21?,22?/m1/s1 |
| Smiles | CC(=O)OC1C(=C)C2CC(C3C1(C2)C(=O)OC4C35CO[C@H]([C@@H]5C(CC4)(C)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Sculponeata (Plant) Rel Props:Source_db:cmaup_ingredients