(1S,13R,15S,18S)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-15,18-diol
PubChem CID: 162950863
Connections displayed (default: 10).
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| Topological Polar Surface Area | 62.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13R,15S,18S)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-15,18-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C16H17NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWAOMPWGIIXDPH-KCXZSRPNSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.939 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.74 |
| Compound Name | (1S,13R,15S,18S)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-15,18-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 287.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 287.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 287.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2926815714285715 |
| Inchi | InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14-,15-,16+/m1/s1 |
| Smiles | C1[C@@H](C=C[C@]23[C@@H]1N(C[C@H]2O)CC4=CC5=C(C=C34)OCO5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligularia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Stachys Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients