[(1R,3E,5S,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-phenacyl-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
PubChem CID: 162855210
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,3E,5S,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-phenacyl-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C39H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBGBQNWVGHQTSW-HNVQZHRISA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -4.829 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.856 |
| Compound Name | [(1R,3E,5S,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-phenacyl-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 640.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.405228770212767 |
| Inchi | InChI=1S/C39H44O8/c1-22-18-30-31(38(30,6)7)20-33(46-37(44)28-16-12-9-13-17-28)24(3)35(45-25(4)40)34-29(19-32(42)27-14-10-8-11-15-27)23(2)21-39(34,36(22)43)47-26(5)41/h8-18,23,29-31,33-35H,3,19-21H2,1-2,4-7H3/b22-18+/t23-,29-,30-,31-,33+,34+,35-,39+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1CC(=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)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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