[(1R,4S,6S,8S,9R,12R,13S,14S,16R,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-yl] acetate
PubChem CID: 637391
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 854.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,4S,6S,8S,9R,12R,13S,14S,16R,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C23H32O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LZAVQTOGXOKEMO-WMZPHESLSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -3.761 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.306 |
| Compound Name | [(1R,4S,6S,8S,9R,12R,13S,14S,16R,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6902000000000017 |
| Inchi | InChI=1S/C23H32O9/c1-10(24)31-14-6-15-23(9-30-19(27)17(23)21(14,2)3)16-13(25)5-11-7-22(16,20(28)32-15)18(26)12(11)8-29-4/h11-17,19,25,27H,5-9H2,1-4H3/t11-,12+,13-,14-,15-,16+,17-,19+,22+,23+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]2[C@]3(CO[C@H]([C@H]3C1(C)C)O)[C@@H]4[C@H](C[C@H]5C[C@@]4(C(=O)[C@@H]5COC)C(=O)O2)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients