(1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol
PubChem CID: 162862372
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| Topological Polar Surface Area | 170.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-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 | -5.1 |
| Molecular Formula | C10H15N3O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSXWHXRWALCZSK-WSXHEACLSA-N |
| Fcsp3 | 0.9 |
| Logs | -0.896 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.579 |
| Compound Name | (1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-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 | 289.091 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 289.091 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 289.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.1701872000000002 |
| Inchi | InChI=1S/C10H15N3O7/c11-8-12-6(16)1-3-2(14)4-5(15)9(1,13-8)7(17)10(18,19-3)20-4/h1-7,14-18H,(H3,11,12,13)/t1-,2+,3-,4-,5-,6-,7+,9-,10+/m1/s1 |
| Smiles | [C@H]12[C@@H]3[C@@H]([C@@H]4[C@H]([C@]1([C@@H]([C@](O3)(O4)O)O)NC(=N[C@@H]2O)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