(1R,5R,6S,8R,9S,12S,13R)-3-amino-5,8,12,13-tetrahydroxy-8-(hydroxymethyl)-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridec-3-en-11-one
PubChem CID: 162928654
Connections displayed (default: 10).
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| Topological Polar Surface Area | 178.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,5R,6S,8R,9S,12S,13R)-3-amino-5,8,12,13-tetrahydroxy-8-(hydroxymethyl)-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridec-3-en-11-one |
| Prediction Hob | 0.0 |
| Xlogp | -4.6 |
| Molecular Formula | C11H17N3O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MUWJNPOMZLQMND-WFBDQOJQSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -1.087 |
| Rotatable Bond Count | 1.0 |
| Logd | -1.735 |
| Compound Name | (1R,5R,6S,8R,9S,12S,13R)-3-amino-5,8,12,13-tetrahydroxy-8-(hydroxymethyl)-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridec-3-en-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 303.107 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 303.107 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 303.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.8720198000000006 |
| Inchi | InChI=1S/C11H17N3O7/c12-9-13-7(18)3-1-10(20,2-15)6-4(16)11(3,14-9)5(17)8(19)21-6/h3-7,15-18,20H,1-2H2,(H3,12,13,14)/t3-,4+,5-,6+,7-,10-,11-/m1/s1 |
| Smiles | C1[C@@H]2[C@H](N=C(N[C@@]23[C@H]([C@@H]([C@@]1(CO)O)OC(=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