[(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-3,4,9,14-tetrahydroxy-5,5,9,14-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
PubChem CID: 155550201
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| Compound Synonyms | CHEMBL4540681 |
|---|---|
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-3,4,9,14-tetrahydroxy-5,5,9,14-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C28H46O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWUAHGDVEWCSRJ-LWHLVZFCSA-N |
| Fcsp3 | 0.9642857142857144 |
| Logs | -3.062 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.012 |
| Compound Name | [(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-3,4,9,14-tetrahydroxy-5,5,9,14-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 574.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6004168000000023 |
| Inchi | InChI=1S/C28H46O12/c1-12(30)38-22-13-6-7-15-26(5,36)16-8-18(40-23-21(34)20(33)19(32)14(10-29)39-23)24(2,3)28(16,37)17(31)9-27(15,22)11-25(13,4)35/h13-23,29,31-37H,6-11H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21-,22-,23+,25-,26-,27+,28+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)C[C@@]2(C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Micranthum (Plant) Rel Props:Source_db:cmaup_ingredients