[(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,9-diacetyloxy-3a,5,10-trihydroxy-2,5,8,8-tetramethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate
PubChem CID: 162880036
Connections displayed (default: 10).
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| Topological Polar Surface Area | 212.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,9-diacetyloxy-3a,5,10-trihydroxy-2,5,8,8-tetramethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C34H48O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXYURABVONLVNR-ZKUREMDOSA-N |
| Fcsp3 | 0.6176470588235294 |
| Logs | -3.595 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.758 |
| Compound Name | [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,9-diacetyloxy-3a,5,10-trihydroxy-2,5,8,8-tetramethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.304 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 680.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.717612800000001 |
| Inchi | InChI=1S/C34H48O14/c1-12-16(2)29(38)47-27-19(5)26(46-30(39)18(4)20(6)48-43)23-25(44-21(7)35)17(3)15-34(23,42)31(40)33(11,41)14-13-32(9,10)28(24(27)37)45-22(8)36/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@H](C(/C=C/[C@@](C(=O)[C@]2(C[C@@H]([C@@H]([C@@H]2[C@H](C1=C)OC(=O)C(=C)[C@H](C)OO)OC(=O)C)C)O)(C)O)(C)C)OC(=O)C)O |
| 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