[(1S,2S,3aS,5S,9S,11S,13S,13aR)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
PubChem CID: 162886850
Connections displayed (default: 10).
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| Topological Polar Surface Area | 188.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,3aS,5S,9S,11S,13S,13aR)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C36H45NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBIDOILZBVMYQI-QLQZWHHYSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.063 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.19 |
| Compound Name | [(1S,2S,3aS,5S,9S,11S,13S,13aR)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 699.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 699.289 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 699.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.526050000000002 |
| Inchi | InChI=1S/C36H45NO13/c1-19-13-14-34(8,9)28(48-33(44)26-12-11-15-37-17-26)16-27(45-21(3)38)20(2)30(46-22(4)39)29-32(47-23(5)40)35(10,49-24(6)41)18-36(29,31(19)43)50-25(7)42/h11-15,17,19,27-30,32H,2,16,18H2,1,3-10H3/t19-,27-,28-,29+,30+,32-,35-,36-/m0/s1 |
| Smiles | C[C@H]1C=CC([C@H](C[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)OC(=O)C3=CN=CC=C3)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients