Rediocide D
PubChem CID: 11388753
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| Compound Synonyms | Rediocide D, ((2R,3R,5S,6E,10S,11S,13R,14S,15S,16R,18S,19S,20R,21R,22S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo(28.2.2.120,24.03,5.010,14.013,20.016,18.019,26.022,27)pentatriacont-6-en-2-yl) benzoate, [(2R,3R,5S,6E,10S,11S,13R,14S,15S,16R,18S,19S,20R,21R,22S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.120,24.03,5.010,14.013,20.016,18.019,26.022,27]pentatriacont-6-en-2-yl] benzoate, CHEMBL510736 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1740.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(2R,3R,5S,6E,10S,11S,13R,14S,15S,16R,18S,19S,20R,21R,22S,26R,27S,28R)-14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.120,24.03,5.010,14.013,20.016,18.019,26.022,27]pentatriacont-6-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C46H54O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GBKHBDSGKZALFY-JVCHJWIXSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -4.05 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.961 |
| Compound Name | Rediocide D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 814.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 814.356 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 814.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.1793434745762745 |
| Inchi | InChI=1S/C46H54O13/c1-23-21-30-43(51)35(23)54-31(47)20-19-29-34(53-29)33(55-39(48)27-11-7-5-8-12-27)26-17-15-25(16-18-26)22-41(3,50)45(52)36-24(2)44(30)32(37-42(4,56-37)40(43)49)38(45)58-46(57-36,59-44)28-13-9-6-10-14-28/h5-14,19-20,23-26,29-30,32-38,40,49-52H,15-18,21-22H2,1-4H3/b20-19+/t23-,24+,25?,26?,29-,30+,32-,33+,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@H]8[C@@H](O8)[C@@H](C9CCC(CC9)C[C@@]6(C)O)OC(=O)C1=CC=CC=C1)O)O)C)OC(O5)(O4)C1=CC=CC=C1)O)C |
| Nring | 15.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Howii (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Trigonostemon Lii (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Trigonostemon Reidioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all