(1S,13R,16S,17R)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,14-tetraene-16,17-diol
PubChem CID: 163000688
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,16S,17R)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,14-tetraene-16,17-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C16H17NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILDJOSFNVDLQPM-MWNCTCPHSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.745 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.872 |
| Compound Name | (1S,13R,16S,17R)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,14-tetraene-16,17-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 | -2.166681571428571 |
| Inchi | InChI=1S/C16H17NO4/c18-11-1-2-14-16(15(11)19)3-4-17(14)7-9-5-12-13(6-10(9)16)21-8-20-12/h1-2,5-6,11,14-15,18-19H,3-4,7-8H2/t11-,14+,15-,16-/m0/s1 |
| Smiles | C1CN2CC3=CC4=C(C=C3[C@]15[C@H]2C=C[C@@H]([C@@H]5O)O)OCO4 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neorautanenia Mitis (Plant) Rel Props:Source_db:cmaup_ingredients