[(1R,2R,3S,4S,5S,7R,9S,10R,11R,13S)-2,7,11-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.010,13]pentadecanyl] benzoate
PubChem CID: 73353433
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| Compound Synonyms | CHEMBL2385647 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3S,4S,5S,7R,9S,10R,11R,13S)-2,7,11-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.010,13]pentadecanyl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C27H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JYZLQZMIOKIUOA-CASMLEBLSA-N |
| Fcsp3 | 0.7037037037037037 |
| Rotatable Bond Count | 3.0 |
| Compound Name | [(1R,2R,3S,4S,5S,7R,9S,10R,11R,13S)-2,7,11-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.010,13]pentadecanyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.251 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 456.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 456.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.944635254545456 |
| Inchi | InChI=1S/C27H36O6/c1-14-13-27(32)18(19(14)33-22(30)15-9-7-6-8-10-15)21(29)25(4)12-11-16-17(20(28)24(16,2)3)26(25,5)23(27)31/h6-10,14,16-21,28-29,32H,11-13H2,1-5H3/t14-,16-,17-,18+,19-,20+,21+,25-,26+,27+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4(CC[C@H]5[C@H]([C@@]4(C2=O)C)[C@H](C5(C)C)O)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients