[(3S,3aR,5R,7S,7aS)-1-(1-methoxyethyl)-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate
PubChem CID: 162652248
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| Compound Synonyms | CHEMBL4749920 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3S,3aR,5R,7S,7aS)-1-(1-methoxyethyl)-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C27H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VRBRSXUCOZMEQF-WDRSDYSZSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -2.728 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.895 |
| Compound Name | [(3S,3aR,5R,7S,7aS)-1-(1-methoxyethyl)-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 462.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.459887400000001 |
| Inchi | InChI=1S/C27H42O6/c1-10-15(5)12-21(28)32-20-13-19(14(3)4)24-22(17(20)7)26(33-27(30)16(6)11-2)25(29)23(24)18(8)31-9/h12,14,16,18-20,22-24,26H,7,10-11,13H2,1-6,8-9H3/b15-12+/t16?,18?,19-,20+,22-,23?,24-,26-/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1[C@@H]2[C@H]([C@@H](C[C@H](C2=C)OC(=O)/C=C(\C)/CC)C(C)C)C(C1=O)C(C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients