[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate
PubChem CID: 44241674
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL538198 |
|---|---|
| Topological Polar Surface Area | 96.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C33H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NMTNFTPLDSEWKL-FZKGCNOOSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -5.26 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.146 |
| Compound Name | [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 548.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.343491200000002 |
| Inchi | InChI=1S/C33H40O7/c1-20-16-27-26(32(27,5)6)14-12-25(19-38-22(3)34)17-28-30(21(2)18-33(28,31(20)37)40-23(4)35)39-29(36)15-13-24-10-8-7-9-11-24/h7-11,13,15-17,21,26-28,30H,12,14,18-19H2,1-6H3/b15-13+,20-16+,25-17+/t21-,26-,27+,28-,30-,33+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)/C=C/C3=CC=CC=C3)/C=C(\CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\C)/COC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 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