(1R,2S,3S,4S,5R,9S,11S,12S,14R)-7-amino-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-ene-2,4,12-triol
PubChem CID: 11243537
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| Compound Synonyms | 4,9-Anhydrotetrodotoxin, 13072-89-4, AKOS040755626, PD017353 |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,3S,4S,5R,9S,11S,12S,14R)-7-amino-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-ene-2,4,12-triol |
| Prediction Hob | 0.0 |
| Xlogp | -4.9 |
| Molecular Formula | C11H15N3O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STNXQECXKDMLJK-PZKHIREQSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -1.709 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.501 |
| Compound Name | (1R,2S,3S,4S,5R,9S,11S,12S,14R)-7-amino-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-ene-2,4,12-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 301.091 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.091 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 301.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.0798190000000003 |
| Inchi | InChI=1S/C11H15N3O7/c12-8-13-6-2-4-9(17,1-15)5-3(16)10(2,14-8)7(19-6)11(18,20-4)21-5/h2-7,15-18H,1H2,(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]4N=C(N[C@@]35[C@@H]([C@@H]1O[C@]([C@H]5O4)(O2)O)O)N)O)O |
| Nring | 6.0 |
| 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