[(1R,2S,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] 3-methylbutanoate
PubChem CID: 70697768
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Rediocide A, CHEBI:66292, Q27104936 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | [(1R,2S,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] 3-methylbutanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C44H58O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZAVYYYQORHVVFN-GONPTSPMSA-N |
| Fcsp3 | 0.7272727272727273 |
| Rotatable Bond Count | 6.0 |
| Compound Name | [(1R,2S,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 794.388 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 794.388 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 794.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.869691736842108 |
| Inchi | InChI=1S/C44H58O13/c1-22(2)18-32(47)52-29-14-10-11-15-31(46)53-34-23(3)19-30-41(34,50)38(48)40(21-45)36(54-40)33-37-43(51,39(6,49)20-26-16-17-28(29)24(26)4)35-25(5)42(30,33)57-44(55-35,56-37)27-12-8-7-9-13-27/h7-15,22-26,28-30,33-38,45,48-51H,16-21H2,1-6H3/b14-10-,15-11+/t23-,24-,25+,26+,28-,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]([C@H]8CC[C@@H]([C@@H]8C)C[C@@]6(C)O)OC(=O)CC(C)C)O)O)CO)O[C@](O5)(O4)C9=CC=CC=C9)O)C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Reidioides (Plant) Rel Props:Source_db:cmaup_ingredients