(1R,5R,6S,8R,9R,12S,13R)-3-amino-5,12,13-trihydroxy-8-methyl-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridec-3-en-11-one
PubChem CID: 101548057
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,5R,6S,8R,9R,12S,13R)-3-amino-5,12,13-trihydroxy-8-methyl-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridec-3-en-11-one |
| Prediction Hob | 1.0 |
| Xlogp | -2.3 |
| Molecular Formula | C11H17N3O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKPWNEDMIHIMHY-RIFQBPJOSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -1.018 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.803 |
| Compound Name | (1R,5R,6S,8R,9R,12S,13R)-3-amino-5,12,13-trihydroxy-8-methyl-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridec-3-en-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 271.117 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 271.117 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 271.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.43199260000000006 |
| Inchi | InChI=1S/C11H17N3O5/c1-3-2-4-8(17)13-10(12)14-11(4)6(15)5(3)19-9(18)7(11)16/h3-8,15-17H,2H2,1H3,(H3,12,13,14)/t3-,4-,5-,6+,7-,8-,11-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H](N=C(N[C@@]23[C@H]([C@@H]1OC(=O)[C@H]3O)O)N)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tadehagi Triquetrum (Plant) Rel Props:Source_db:cmaup_ingredients