Rediocide G
PubChem CID: 70697804
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| Compound Synonyms | Rediocide G, CHEBI:66296, ((3R,4S,5S,6R,7R,9S,11R,12S,13S,15R,16S,17S,18R,20S,21S,24E,26Z,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) benzoate, [(3R,4S,5S,6R,7R,9S,11R,12S,13S,15R,16S,17S,18R,20S,21S,24E,26Z,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] benzoate, Q27134838, 872353-41-8 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(3R,4S,5S,6R,7R,9S,11R,12S,13S,15R,16S,17S,18R,20S,21S,24E,26Z,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] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Is Pains | False |
| Molecular Formula | C46H54O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VAEBJJRRTFBWLJ-JKUKCDQCSA-N |
| Fcsp3 | 0.6086956521739131 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Rediocide G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 814.356 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 814.356 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 814.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.447243474576275 |
| Inchi | InChI=1S/C46H54O13/c1-25-22-32-43(52)35(25)55-33(48)17-11-10-16-31(54-39(49)29-12-6-4-7-13-29)28-20-18-27(19-21-28)23-41(3,51)45(53)36-26(2)44(32)34(37-42(24-47,56-37)40(43)50)38(45)58-46(57-36,59-44)30-14-8-5-9-15-30/h4-17,25-28,31-32,34-38,40,47,50-53H,18-24H2,1-3H3/b16-10-,17-11+/t25-,26+,27?,28?,31-,32+,34-,35-,36-,37-,38+,40+,41+,42-,43+,44-,45-,46-/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)C9=CC=CC=C9)O)O)CO)O[C@](O5)(O4)C1=CC=CC=C1)O)C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Reidioides (Plant) Rel Props:Source_db:cmaup_ingredients