CID 53627518
PubChem CID: 53627518
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C41H37O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDYCNJDQBVLBMV-DQJGAQBTSA-N |
| Fcsp3 | 0.4390243902439024 |
| Logs | -4.063 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.234 |
| Compound Name | CID 53627518 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 753.218 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 753.218 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 753.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2494446 |
| Inchi | InChI=1S/C41H37O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h23,26-27H,1-11,13-18H2/t23-,26-,27+,39+,40+,41+/m1/s1 |
| Smiles | [CH2-][C@]12CCC(=[O+]C3=[O+]C(=C)C(=C(C3)[O-])OC4=[O+]C(=C)C(=C(C4)[O-])OC5=[O+]C(=C)C(=O)C(=O)C5)C[C@H]1CC[C@@H]6[C@@H]2CC(=O)[C@]7([C@@]6(CC[C]7C8=C=C(OC8)[O-])[O-])[CH2+] |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Digitalis Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients