(1R,13S,16S,17R)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,14-tetraene-13,16,17-triol
PubChem CID: 162892480
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.4 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,13S,16S,17R)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,14-tetraene-13,16,17-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C16H17NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICMXHARUBOJYFS-KSYCFECVSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.49 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.238 |
| Compound Name | (1R,13S,16S,17R)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,14-tetraene-13,16,17-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 303.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 303.111 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 303.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7774649818181816 |
| Inchi | InChI=1S/C16H17NO5/c18-11-1-2-16(20)15(14(11)19)3-4-17(16)7-9-5-12-13(6-10(9)15)22-8-21-12/h1-2,5-6,11,14,18-20H,3-4,7-8H2/t11-,14-,15+,16-/m0/s1 |
| Smiles | C1CN2CC3=CC4=C(C=C3[C@]15[C@]2(C=C[C@@H]([C@@H]5O)O)O)OCO4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neorautanenia Mitis (Plant) Rel Props:Source_db:cmaup_ingredients