[(1R,2R,3R,4R,6S,8S,9S,10S,11S,13S,14R)-3-acetyloxy-14-(ethoxymethyl)-2,8,11-trihydroxy-5,5,9-trimethyl-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 162887849
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 886.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3R,4R,6S,8S,9S,10S,11S,13S,14R)-3-acetyloxy-14-(ethoxymethyl)-2,8,11-trihydroxy-5,5,9-trimethyl-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C26H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DTXLHTNLCVLTBV-MROXQRSVSA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -3.324 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.005 |
| Compound Name | [(1R,2R,3R,4R,6S,8S,9S,10S,11S,13S,14R)-3-acetyloxy-14-(ethoxymethyl)-2,8,11-trihydroxy-5,5,9-trimethyl-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 496.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.998701400000001 |
| Inchi | InChI=1S/C26H40O9/c1-7-33-11-15-14-8-16(29)20-25(6)17(30)9-18(34-12(2)27)24(4,5)21(25)19(35-13(3)28)23(32)26(20,10-14)22(15)31/h14-21,23,29-30,32H,7-11H2,1-6H3/t14-,15+,16+,17+,18+,19-,20+,21-,23+,25+,26+/m1/s1 |
| Smiles | CCOC[C@H]1[C@@H]2C[C@@H]([C@H]3[C@@]4([C@H](C[C@@H](C([C@H]4[C@H]([C@@H]([C@]3(C2)C1=O)O)OC(=O)C)(C)C)OC(=O)C)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Melissoides (Plant) Rel Props:Source_db:cmaup_ingredients