(1S,16R,17R,18S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,14-tetraene-16,17,18-triol
PubChem CID: 101649371
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 | 511.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,16R,17R,18S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,14-tetraene-16,17,18-triol |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Molecular Formula | C16H17NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXEDJFYAYSRCIC-QMHWVQJVSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.928 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.682 |
| Compound Name | (1S,16R,17R,18S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,14-tetraene-16,17,18-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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2293649818181815 |
| Inchi | InChI=1S/C16H17NO5/c18-14-8-1-2-17-5-7-3-10-11(22-6-21-10)4-9(7)12(13(8)17)15(19)16(14)20/h1,3-4,12-16,18-20H,2,5-6H2/t12-,13-,14+,15-,16-/m0/s1 |
| Smiles | C1C=C2[C@@H]3N1CC4=CC5=C(C=C4[C@@H]3[C@@H]([C@H]([C@@H]2O)O)O)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corynandra Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Candenatensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dryopteris Dilatata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ligularia Altaica (Plant) Rel Props:Source_db:cmaup_ingredients