[(1R,3E,5R,7S,9R,11R,12R,13S,14S)-11-acetyloxy-13-benzoyloxy-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
PubChem CID: 163043675
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4875244 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | NELSZIWJYBGDFE-HKTHSEFVSA-N |
| Fcsp3 | 0.4444444444444444 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 44.0 |
| Compound Name | [(1R,3E,5R,7S,9R,11R,12R,13S,14S)-11-acetyloxy-13-benzoyloxy-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.272 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 600.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,3E,5R,7S,9R,11R,12R,13S,14S)-11-acetyloxy-13-benzoyloxy-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -6.967807781818183 |
| Inchi | InChI=1S/C36H40O8/c1-20-17-26-27(35(26,5)6)18-28(43-33(39)24-13-9-7-10-14-24)22(3)31(42-23(4)37)29-30(21(2)19-36(29,41)32(20)38)44-34(40)25-15-11-8-12-16-25/h7-17,21,26-31,41H,3,18-19H2,1-2,4-6H3/b20-17+/t21-,26+,27-,28+,29+,30-,31-,36+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H](C(=C)[C@@H](C[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\C)OC(=O)C5=CC=CC=C5)OC(=O)C)O |
| Xlogp | 5.9 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C36H40O8 |
- 1. Outgoing r'ship
FOUND_INto/from Bruguiera Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ecbolium Linneanum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jacobaea Arnautorum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Kalanchoe Marmorata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Machilus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Plantago Uniflora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pseudophegopteris Subaurita (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Symphytum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Thymus Magnus (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Thymus Transcaucasicus (Plant) Rel Props:Source_db:cmaup_ingredients