(4aR,12bR)-9-[(2R,4R,5S,6R)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4H-benzo[a]anthracene-1,6-dione
PubChem CID: 162959578
Connections displayed (default: 10).
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| Topological Polar Surface Area | 183.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (4aR,12bR)-9-[(2R,4R,5S,6R)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4H-benzo[a]anthracene-1,6-dione |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C31H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILNTXWFXFMUPGN-ZBWVBUCBSA-N |
| Fcsp3 | 0.5483870967741935 |
| Logs | -3.439 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.231 |
| Compound Name | (4aR,12bR)-9-[(2R,4R,5S,6R)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4H-benzo[a]anthracene-1,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 584.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9594220761904784 |
| Inchi | InChI=1S/C31H36O11/c1-12-6-18(32)26-17-7-15-4-5-16(28(37)24(15)29(38)25(17)21(35)11-31(26,39)10-12)22-8-20(34)30(14(3)40-22)42-23-9-19(33)27(36)13(2)41-23/h4-7,13-14,19-20,22-23,26-27,30,33-34,36-39H,8-11H2,1-3H3/t13-,14-,19-,20-,22-,23+,26+,27-,30-,31-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2O)C3=C(C4=C(C5=C(C=C4C=C3)[C@H]6C(=O)C=C(C[C@]6(CC5=O)O)C)O)O)C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Dasycarpum (Plant) Rel Props:Source_db:cmaup_ingredients