[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-7-[[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3-acetyloxy-4,6,9,14-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
PubChem CID: 145953030
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| Compound Synonyms | CHEMBL4169035 |
|---|---|
| Topological Polar Surface Area | 253.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-7-[[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3-acetyloxy-4,6,9,14-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C45H72O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRLZGSIKWWVBPF-IWKAGQKPSA-N |
| Fcsp3 | 0.9555555555555556 |
| Logs | -3.471 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.914 |
| Compound Name | [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-7-[[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3-acetyloxy-4,6,9,14-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 852.487 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 852.487 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 853.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.704747200000002 |
| Inchi | InChI=1S/C45H72O15/c1-20(46)58-26-16-42-18-38(7,51)22(32(42)48)12-14-24(42)40(9,53)31-29(34(50)37(5,6)45(26,31)56)60-35-23-13-15-25-41(10,54)30-28(57-11)33(49)36(3,4)44(30,55)27(59-21(2)47)17-43(25,35)19-39(23,8)52/h22-35,48-56H,12-19H2,1-11H3/t22-,23-,24+,25+,26-,27-,28-,29-,30+,31+,32-,33+,34+,35-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H]([C@@H]4O[C@@H]5[C@H]6CC[C@@H]7[C@]5(C[C@H]([C@]8([C@H]([C@]7(C)O)[C@H]([C@@H](C8(C)C)O)OC)O)OC(=O)C)C[C@@]6(C)O)O)(C)C)O)(C)O)(C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients