[(1S,2S,3aS,5S,6E,9R,10R,11R,13S,13aR)-1,2,3a,9,10,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] 2-methylpropanoate
PubChem CID: 163021612
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| Topological Polar Surface Area | 201.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3aS,5S,6E,9R,10R,11R,13S,13aR)-1,2,3a,9,10,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C36H50O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKOUDEGVCFUPSI-SZUTWMKYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.25 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.674 |
| Compound Name | [(1S,2S,3aS,5S,6E,9R,10R,11R,13S,13aR)-1,2,3a,9,10,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 722.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 722.315 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 722.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.479542200000001 |
| Inchi | InChI=1S/C36H50O15/c1-17(2)33(44)49-28-19(4)27(45-20(5)37)26-31(47-22(7)39)35(13,50-24(9)41)16-36(26,51-25(10)42)30(43)18(3)14-15-34(11,12)32(48-23(8)40)29(28)46-21(6)38/h14-15,17-18,26-29,31-32H,4,16H2,1-3,5-13H3/b15-14+/t18-,26+,27+,28+,29-,31-,32-,35-,36-/m0/s1 |
| Smiles | C[C@H]1/C=C/C([C@H]([C@H]([C@@H](C(=C)[C@H]([C@@H]2[C@@H]([C@@](C[C@]2(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C(C)C)OC(=O)C)OC(=O)C)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients