CID 10410865
PubChem CID: 10410865
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3102874, (1R,4S,5S,9S,11R,14S,15R,16S,19R)-5,15,16-Trihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docos-6-ene-2,8,12,18-tetrone |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 926.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4S,5S,9S,11R,14S,15R,16S,19R)-5,15,16-trihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docos-6-ene-2,8,12,18-tetrone |
| Prediction Hob | 1.0 |
| Xlogp | -2.7 |
| Molecular Formula | C18H18N2O7S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCDIBOQDVNONGL-HISJFFBUSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.093 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.14 |
| Compound Name | CID 10410865 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.056 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.056 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8575946000000008 |
| Inchi | InChI=1S/C18H18N2O7S2/c21-8-1-2-9(22)12-6(8)4-17-16(27)20-13-7(10(23)3-11(24)14(13)25)5-18(20,29-28-17)15(26)19(12)17/h1-2,6-7,9,11-14,22,24-25H,3-5H2/t6-,7+,9+,11+,12+,13+,14+,17-,18-/m1/s1 |
| Smiles | C1[C@@H]([C@@H]([C@@H]2[C@H](C1=O)C[C@]34N2C(=O)[C@@]5(C[C@H]6[C@H](N5C3=O)[C@H](C=CC6=O)O)SS4)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Maideni (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pachysandra Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Trema Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients