6CS76F5Hzn
PubChem CID: 57383998
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 6CS76F5HZN, NSC-287069, CHEMBL2024572, 8H,13H-6a,13a-Epidithio-1H,6H-pyrazino[1,2-a:4,5-a']diindole-1,6,8,13-tetrone, 4,4a,7,7a,11,11a,14,14a-octahydro-4,11-dihydroxy-, (4S,4aS,6aR,7aS,11S,11aS,13aR,14aS)- |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 861.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,4S,5S,9S,11R,14S,15S,19S)-5,15-dihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosa-6,16-diene-2,8,12,18-tetrone |
| Prediction Hob | 1.0 |
| Xlogp | -1.7 |
| Molecular Formula | C18H16N2O6S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCODXLGTKJXDNC-UORGKRBOSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.384 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.028 |
| Compound Name | 6CS76F5Hzn |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.045 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.045 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.369601600000001 |
| Inchi | InChI=1S/C18H16N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h1-4,7-8,11-14,23-24H,5-6H2/t7-,8-,11+,12+,13+,14+,17-,18-/m1/s1 |
| Smiles | C1[C@H]2[C@@H]([C@H](C=CC2=O)O)N3[C@]14C(=O)N5[C@H]6[C@H](C[C@]5(C3=O)SS4)C(=O)C=C[C@@H]6O |
| 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