[(1R,5S,10S,13S)-5,10,17,17-tetramethyl-14-methylidene-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate
PubChem CID: 102032439
Connections displayed (default: 10).
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| Topological Polar Surface Area | 68.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,5S,10S,13S)-5,10,17,17-tetramethyl-14-methylidene-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C22H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HNPAHGHFONBTLV-SDDACUBASA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.115 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.093 |
| Compound Name | [(1R,5S,10S,13S)-5,10,17,17-tetramethyl-14-methylidene-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.862956600000001 |
| Inchi | InChI=1S/C22H32O5/c1-12-15(24)9-14-10-18-21(5,27-18)8-7-17-22(6,26-17)11-16(25-13(2)23)19(12)20(14,3)4/h14,16-19H,1,7-11H2,2-6H3/t14-,16?,17?,18?,19-,21-,22-/m0/s1 |
| Smiles | CC(=O)OC1C[C@]2(C(O2)CC[C@]3(C(O3)C[C@@H]4CC(=O)C(=C)[C@@H]1C4(C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypoestes Rosea (Plant) Rel Props:Source_db:cmaup_ingredients