(1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-14-methyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol
PubChem CID: 90669995
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| Compound Synonyms | CHEMBL3233265 |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-14-methyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol |
| Prediction Hob | 0.0 |
| Xlogp | -4.9 |
| Molecular Formula | C11H17N3O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXUFXWUHBMGUMY-QOZOJKKESA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -1.477 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.559 |
| Compound Name | (1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-14-methyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.9635197999999998 |
| Inchi | InChI=1S/C11H17N3O7/c1-9(18)4-2-6(16)13-8(12)14-10(2)3(15)5(9)21-11(19,20-4)7(10)17/h2-7,15-19H,1H3,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1 |
| Smiles | C[C@@]1([C@H]2[C@@H]3[C@H](N=C(N[C@@]34[C@@H]([C@@H]1O[C@]([C@H]4O)(O2)O)O)N)O)O |
| Nring | 5.0 |
| 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