[(1S,2S,3aR,5R,6E,9S,10R,11S,13R,13aR)-9,13-diacetyloxy-3a,5,11-trihydroxy-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-10-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate
PubChem CID: 163040299
Connections displayed (default: 10).
Loading graph...
| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 212.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | QDNYPUQBVWDXII-HWFJWAGASA-N |
| Fcsp3 | 0.6176470588235294 |
| Rotatable Bond Count | 12.0 |
| Heavy Atom Count | 48.0 |
| Compound Name | [(1S,2S,3aR,5R,6E,9S,10R,11S,13R,13aR)-9,13-diacetyloxy-3a,5,11-trihydroxy-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-10-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.304 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 680.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3aR,5R,6E,9S,10R,11S,13R,13aR)-9,13-diacetyloxy-3a,5,11-trihydroxy-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-10-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Prediction Hob | 0.0 |
| Esol | -4.717612800000002 |
| Inchi | InChI=1S/C34H48O14/c1-12-16(2)29(38)46-25-17(3)15-34(42)23(25)26(44-21(7)35)19(5)24(37)27(47-30(39)18(4)20(6)48-43)28(45-22(8)36)32(9,10)13-14-33(11,41)31(34)40/h12-14,17,20,23-28,37,41-43H,4-5,15H2,1-3,6-11H3/b14-13+,16-12-/t17-,20-,23+,24-,25-,26-,27+,28+,33+,34+/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(=C)[C@H](C)OO)O)OC(=O)C)O)C |
| Xlogp | 2.3 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C34H48O14 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Source_db:cmaup_ingredients