(4Z,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one
PubChem CID: 11507961
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| Compound Synonyms | CHEMBL462887 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4Z,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PGYRSUFCGXKLPM-NRTVDCPFSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.373 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.565 |
| Compound Name | (4Z,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.6544342000000003 |
| Inchi | InChI=1S/C20H28O3/c1-14-7-5-8-15(2)18-13-23-19(21)17(16(18)11-10-14)9-6-12-20(3,4)22/h6-7,9,12,16,18,22H,2,5,8,10-11,13H2,1,3-4H3/b12-6+,14-7+,17-9-/t16-,18+/m1/s1 |
| Smiles | C/C/1=C\CCC(=C)[C@@H]2COC(=O)/C(=C\C=C\C(C)(C)O)/[C@H]2CC1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alsophila Spinulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all