(3R,6R,7R,10R,13S,14S)-3,10-dimethyl-13,14-bis[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2,5,8,11-tetrazadispiro[5.0.57.26]tetradecane-1,4,9,12-tetrone
PubChem CID: 132576352
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4097147 |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,6R,7R,10R,13S,14S)-3,10-dimethyl-13,14-bis[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2,5,8,11-tetrazadispiro[5.0.57.26]tetradecane-1,4,9,12-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C38H42N6O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QADNRKZZMQVKTL-OMULGFISSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -4.299 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.786 |
| Compound Name | (3R,6R,7R,10R,13S,14S)-3,10-dimethyl-13,14-bis[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2,5,8,11-tetrazadispiro[5.0.57.26]tetradecane-1,4,9,12-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.327 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.327 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 646.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.801410400000001 |
| Inchi | InChI=1S/C38H42N6O4/c1-9-35(5,6)29-25(21-15-11-13-17-23(21)41-29)27-28(26-22-16-12-14-18-24(22)42-30(26)36(7,8)10-2)38(34(48)40-20(4)32(46)44-38)37(27)33(47)39-19(3)31(45)43-37/h9-20,27-28,41-42H,1-2H2,3-8H3,(H,39,47)(H,40,48)(H,43,45)(H,44,46)/t19-,20-,27-,28-,37+,38+/m1/s1 |
| Smiles | C[C@@H]1C(=O)N[C@@]2([C@@H]([C@H]([C@]23C(=O)N[C@@H](C(=O)N3)C)C4=C(NC5=CC=CC=C54)C(C)(C)C=C)C6=C(NC7=CC=CC=C76)C(C)(C)C=C)C(=O)N1 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients