[(4S,4aS,5R,8aR)-3,4a,5-trimethyl-6-[(E)-3-methylsulfanylprop-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 5317431
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| Compound Synonyms | S-Furanopetasitin, CHEBI:169731, [(4S,4aS,5R,8aR)-3,4a,5-trimethyl-6-[(E)-3-methylsulanylprop-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[][1]benzouran-4-yl] (Z)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 91.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4S,4aS,5R,8aR)-3,4a,5-trimethyl-6-[(E)-3-methylsulfanylprop-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C24H32O5S |
| Prediction Swissadme | 0.0 |
| Inchi Key | DZIJJEZRPMYRRP-OOEJXFKJSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -5.193 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.886 |
| Compound Name | [(4S,4aS,5R,8aR)-3,4a,5-trimethyl-6-[(E)-3-methylsulfanylprop-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.197 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.197 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 432.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.484541733333334 |
| Inchi | InChI=1S/C24H32O5S/c1-7-14(2)23(26)29-22-21-15(3)13-27-19(21)12-17-8-9-18(16(4)24(17,22)5)28-20(25)10-11-30-6/h7,10-11,13,16-18,22H,8-9,12H2,1-6H3/b11-10+,14-7-/t16-,17+,18?,22+,24+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C2=C(C[C@@H]3[C@]1([C@H](C(CC3)OC(=O)/C=C/SC)C)C)OC=C2C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all