[(3aS,5S)-1-(1-acetyloxyethyl)-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: 5319390
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| Topological Polar Surface Area | 96.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3aS,5S)-1-(1-acetyloxyethyl)-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 |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Is Pains | False |
| Molecular Formula | C28H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYRCJNYNONDTTJ-IVBLDKNZSA-N |
| Fcsp3 | 0.7142857142857143 |
| Rotatable Bond Count | 12.0 |
| Compound Name | [(3aS,5S)-1-(1-acetyloxyethyl)-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 | 490.293 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 490.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 490.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.5927494000000015 |
| Inchi | InChI=1S/C28H42O7/c1-10-15(5)12-22(30)34-21-13-20(14(3)4)25-23(17(21)7)27(35-28(32)16(6)11-2)26(31)24(25)18(8)33-19(9)29/h12,14,16,18,20-21,23-25,27H,7,10-11,13H2,1-6,8-9H3/b15-12+/t16?,18?,20?,21-,23+,24?,25?,27?/m0/s1 |
| Smiles | CCC(C)C(=O)OC1[C@H]2C(C(C[C@@H](C2=C)OC(=O)/C=C(\C)/CC)C(C)C)C(C1=O)C(C)OC(=O)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients