KadsulignanB
PubChem CID: 14352826
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| Compound Synonyms | 122350-75-8, KadsulignanB, Kadsulignan B |
|---|---|
| Topological Polar Surface Area | 98.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,7R,8S,9R,10R)-2,3,13,14,15-pentamethoxy-8,9-dimethyl-4-oxo-17-oxatetracyclo[8.6.1.01,6.011,16]heptadeca-2,5,11,13,15-pentaen-7-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C25H30O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OHOKZEXDBOSOBF-GNVVBUIOSA-N |
| Fcsp3 | 0.52 |
| Logs | -4.771 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.02 |
| Compound Name | KadsulignanB |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7357254352941194 |
| Inchi | InChI=1S/C25H30O9/c1-11-12(2)20(33-13(3)26)15-10-16(27)21(29-5)24(32-8)25(15)18-14(19(11)34-25)9-17(28-4)22(30-6)23(18)31-7/h9-12,19-20H,1-8H3/t11-,12+,19-,20-,25+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H](C2=CC(=O)C(=C([C@@]23C4=C(C(=C(C=C4[C@@H]1O3)OC)OC)OC)OC)OC)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients