(1S,3R,4S,7R,8R,11R,12R,15S,16S,18R,20S,25R,26S,28S)-1,7,12-trihydroxy-7,8,25,28-tetramethyl-2,5,9,19-tetraoxaoctacyclo[13.12.1.03,11.04,8.012,28.016,26.018,20.020,25]octacos-22-ene-6,24-dione
PubChem CID: 162922163
Connections displayed (default: 10).
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,3R,4S,7R,8R,11R,12R,15S,16S,18R,20S,25R,26S,28S)-1,7,12-trihydroxy-7,8,25,28-tetramethyl-2,5,9,19-tetraoxaoctacyclo[13.12.1.03,11.04,8.012,28.016,26.018,20.020,25]octacos-22-ene-6,24-dione |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C28H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHXGYHUCKKHUFQ-RUZWSJGYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.22 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.295 |
| Compound Name | (1S,3R,4S,7R,8R,11R,12R,15S,16S,18R,20S,25R,26S,28S)-1,7,12-trihydroxy-7,8,25,28-tetramethyl-2,5,9,19-tetraoxaoctacyclo[13.12.1.03,11.04,8.012,28.016,26.018,20.020,25]octacos-22-ene-6,24-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 516.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.238139400000002 |
| Inchi | InChI=1S/C28H36O9/c1-22-15-11-28(33)23(2)14(13(15)10-18-27(22,36-18)8-5-6-17(22)29)7-9-26(23,32)16-12-34-25(4)20(19(16)37-28)35-21(30)24(25,3)31/h5-6,13-16,18-20,31-33H,7-12H2,1-4H3/t13-,14-,15-,16+,18+,19+,20-,22-,23-,24-,25+,26+,27+,28-/m0/s1 |
| Smiles | C[C@]12[C@H]3CC[C@]1([C@@H]4CO[C@@]5([C@H]([C@@H]4O[C@]2(C[C@H]6[C@H]3C[C@@H]7[C@]8([C@@]6(C(=O)C=CC8)C)O7)O)OC(=O)[C@]5(C)O)C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Ledebouriana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lyonia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients