[(1S,4R,9R,10S,13R)-5,5,9,13-tetramethyl-6,12-dioxo-7-tetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dienyl] acetate
PubChem CID: 21635711
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,4R,9R,10S,13R)-5,5,9,13-tetramethyl-6,12-dioxo-7-tetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dienyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C22H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RTPXQSGEIGDEKG-UDBCTEGJSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -4.293 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.129 |
| Compound Name | [(1S,4R,9R,10S,13R)-5,5,9,13-tetramethyl-6,12-dioxo-7-tetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dienyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 356.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.438064400000001 |
| Inchi | InChI=1S/C22H28O4/c1-13(23)26-14-11-21(5)15(19(2,3)18(14)25)6-7-22-9-8-20(4,12-22)17(24)10-16(21)22/h8-9,11,15-16H,6-7,10,12H2,1-5H3/t15-,16+,20-,21-,22+/m0/s1 |
| Smiles | CC(=O)OC1=C[C@]2([C@@H](CC[C@]34[C@@H]2CC(=O)[C@](C3)(C=C4)C)C(C1=O)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients