Rediocide E
PubChem CID: 70697858
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| Compound Synonyms | Rediocide E, CHEBI:66294, ((1R,2S,3S,5R,6S,7S,8R,11S,14E,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-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, [(1R,2S,3S,5R,6S,7S,8R,11S,14E,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-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, Q27134835, 677278-00-1 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(1R,2S,3S,5R,6S,7S,8R,11S,14E,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-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 | 3.4 |
| Is Pains | False |
| Molecular Formula | C43H56O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTYNTVIIQWLHDN-UVJWMBKFSA-N |
| Fcsp3 | 0.7209302325581395 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Rediocide E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 780.372 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 780.372 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 780.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.513215314285716 |
| Inchi | InChI=1S/C43H56O13/c1-22(2)19-32(46)51-28-13-9-10-14-31(45)52-30-18-17-29-40(30,49)37(47)39(21-44)35(53-39)33-36-42(50,38(5,48)20-25-15-16-27(28)23(25)3)34-24(4)41(29,33)56-43(54-34,55-36)26-11-7-6-8-12-26/h6-14,22-25,27-30,33-37,44,47-50H,15-21H2,1-5H3/b13-9-,14-10+/t23-,24+,25+,27-,28+,29+,30-,33-,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@@H]1[C@@H](/C=C\C=C\C(=O)O[C@H]3CC[C@@H]4[C@@]3([C@@H]([C@@]5([C@@H](O5)[C@@H]6[C@]47[C@@H]([C@H]8[C@]([C@@H]6O[C@](O8)(O7)C9=CC=CC=C9)([C@](C2)(C)O)O)C)CO)O)O)OC(=O)CC(C)C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Reidioides (Plant) Rel Props:Source_db:cmaup_ingredients