[(1S,3S,5R,7S,9R,11R,12S,13R,14R)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadecanyl] benzoate
PubChem CID: 162992288
Connections displayed (default: 10).
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| Topological Polar Surface Area | 122.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3S,5R,7S,9R,11R,12S,13R,14R)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadecanyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C38H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFFCQIVCVJARDE-WFCZAACUSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.018 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.597 |
| Compound Name | [(1S,3S,5R,7S,9R,11R,12S,13R,14R)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadecanyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 644.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 644.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 644.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.562254370212766 |
| Inchi | InChI=1S/C38H44O9/c1-21-18-28-29(37(28,6)7)19-30(45-35(42)26-14-10-8-11-15-26)23(3)33(44-24(4)39)31-32(46-36(43)27-16-12-9-13-17-27)22(2)20-38(31,34(21)41)47-25(5)40/h8-17,21-22,28-33H,3,18-20H2,1-2,4-7H3/t21-,22+,28+,29-,30+,31-,32+,33-,38-/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@@H](C2(C)C)C[C@H](C(=C)[C@@H]([C@@H]3[C@@H]([C@@H](C[C@]3(C1=O)OC(=O)C)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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