(1S,8R,9R,16R,18R,19R,20R,22S,29S)-8-hydroxy-16,29-dimethyl-6,10,24-trioxo-5,11,17,25,30-pentaoxaoctacyclo[20.6.2.13,7.01,20.09,14.09,18.023,28.019,31]hentriaconta-2,7(31),14,23(28)-tetraene-15-carbaldehyde
PubChem CID: 163060315
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,8R,9R,16R,18R,19R,20R,22S,29S)-8-hydroxy-16,29-dimethyl-6,10,24-trioxo-5,11,17,25,30-pentaoxaoctacyclo[20.6.2.13,7.01,20.09,14.09,18.023,28.019,31]hentriaconta-2,7(31),14,23(28)-tetraene-15-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C29H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KSVIMJRSROWYDK-IYCMBFIOSA-N |
| Fcsp3 | 0.5862068965517241 |
| Logs | -4.052 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.493 |
| Compound Name | (1S,8R,9R,16R,18R,19R,20R,22S,29S)-8-hydroxy-16,29-dimethyl-6,10,24-trioxo-5,11,17,25,30-pentaoxaoctacyclo[20.6.2.13,7.01,20.09,14.09,18.023,28.019,31]hentriaconta-2,7(31),14,23(28)-tetraene-15-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 536.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0673046000000035 |
| Inchi | InChI=1S/C29H28O10/c1-11-14(9-30)15-3-6-36-27(34)29(15)23(31)22-19-13(10-37-26(22)33)8-28-12(2)39-18(7-17(28)21(19)24(29)38-11)20-16(28)4-5-35-25(20)32/h8-9,11-12,17-18,21,23-24,31H,3-7,10H2,1-2H3/t11-,12+,17-,18+,21-,23-,24-,28+,29-/m1/s1 |
| Smiles | C[C@@H]1C(=C2CCOC(=O)[C@]23[C@H](O1)[C@@H]4[C@H]5C[C@H]6C7=C([C@]5(C=C8C4=C([C@H]3O)C(=O)OC8)[C@@H](O6)C)CCOC7=O)C=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leontice Leontopetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Leducii (Plant) Rel Props:Source_db:cmaup_ingredients