Rediocide B
PubChem CID: 16153986
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| Compound Synonyms | Rediocide B, ((3R,4S,5S,6R,7R,11R,12S,13S,15R,16S,17S,18R,20S,21S,24E,26E,28R)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo(27.2.2.15,9.04,11.07,12.07,18.013,15.017,21)tetratriaconta-24,26-dien-28-yl) 3-methylbutanoate, [(3R,4S,5S,6R,7R,11R,12S,13S,15R,16S,17S,18R,20S,21S,24E,26E,28R)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.15,9.04,11.07,12.07,18.013,15.017,21]tetratriaconta-24,26-dien-28-yl] 3-methylbutanoate, CHEMBL503911, 677277-97-3 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(3R,4S,5S,6R,7R,11R,12S,13S,15R,16S,17S,18R,20S,21S,24E,26E,28R)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.15,9.04,11.07,12.07,18.013,15.017,21]tetratriaconta-24,26-dien-28-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C44H58O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QVIUACDGRCSSBR-KAPDSDJUSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.221 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.726 |
| Compound Name | Rediocide B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 794.388 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 794.388 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 794.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.938991736842108 |
| Inchi | InChI=1S/C44H58O13/c1-23(2)19-32(47)52-29-13-9-10-14-31(46)53-34-24(3)20-30-41(34,50)38(48)40(22-45)36(54-40)33-37-43(51,39(5,49)21-26-15-17-27(29)18-16-26)35-25(4)42(30,33)57-44(55-35,56-37)28-11-7-6-8-12-28/h6-14,23-27,29-30,33-38,45,48-51H,15-22H2,1-5H3/b13-9+,14-10+/t24-,25+,26?,27?,29-,30+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44?/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]5[C@@]6([C@@H]([C@@H]3[C@H]7[C@](O7)([C@H]([C@@]2([C@H]1OC(=O)/C=C/C=C/[C@@H](C8CCC(CC8)C[C@@]6(C)O)OC(=O)CC(C)C)O)O)CO)OC(O5)(O4)C9=CC=CC=C9)O)C |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Reidioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all