(4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(Z)-pent-3-enyl]-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
PubChem CID: 163017165
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(Z)-pent-3-enyl]-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C19H28O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GKABKNNFQVJNPO-YPLLGKAFSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -4.621 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.132 |
| Compound Name | (4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(Z)-pent-3-enyl]-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 288.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 288.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.0762722 |
| Inchi | InChI=1S/C19H28O2/c1-4-5-6-10-17-16-12-11-14(2)8-7-9-15(3)18(16)13-21-19(17)20/h4-5,8,16-18H,3,6-7,9-13H2,1-2H3/b5-4-,14-8+/t16-,17+,18+/m1/s1 |
| Smiles | C/C=C\CC[C@H]1[C@H]2CC/C(=C/CCC(=C)[C@@H]2COC1=O)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients