[(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aS)-3a,9,10-triacetyloxy-5,13-dihydroxy-2,5,8,8-tetramethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate
PubChem CID: 162947605
Connections displayed (default: 10).
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| Topological Polar Surface Area | 218.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aS)-3a,9,10-triacetyloxy-5,13-dihydroxy-2,5,8,8-tetramethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C36H50O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULHLDXIUJKCXSK-XQLSWBHSSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -3.785 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.751 |
| Compound Name | [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aS)-3a,9,10-triacetyloxy-5,13-dihydroxy-2,5,8,8-tetramethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate |
| 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 | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.205342200000001 |
| Inchi | InChI=1S/C36H50O15/c1-13-17(2)31(41)48-27-18(3)16-36(50-24(9)39)25(27)26(40)20(5)28(49-32(42)19(4)21(6)51-45)29(46-22(7)37)30(47-23(8)38)34(10,11)14-15-35(12,44)33(36)43/h13-15,18,21,25-30,40,44-45H,4-5,16H2,1-3,6-12H3/b15-14+,17-13-/t18-,21-,25-,26-,27-,28-,29+,30+,35+,36+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H](C(=C)[C@@H]([C@H]([C@H](C(/C=C/[C@@](C2=O)(C)O)(C)C)OC(=O)C)OC(=O)C)OC(=O)C(=C)[C@H](C)OO)O)OC(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Source_db:cmaup_ingredients