(1S,2R,12S,14S)-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-triene-2,9,14-triol
PubChem CID: 155559098
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| Compound Synonyms | CHEMBL4561938 |
|---|---|
| Topological Polar Surface Area | 73.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,12S,14S)-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-triene-2,9,14-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C16H21NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQAPLVPZGIONLR-SDPXSBNPSA-N |
| Fcsp3 | 0.625 |
| Logs | -2.664 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.236 |
| Compound Name | (1S,2R,12S,14S)-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-triene-2,9,14-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 291.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 291.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 291.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.273579971428571 |
| Inchi | InChI=1S/C16H21NO4/c1-17-7-9-2-3-11(19)15-14(9)16(12(20)8-17)5-4-10(18)6-13(16)21-15/h2-3,10,12-13,18-20H,4-8H2,1H3/t10-,12-,13-,16-/m0/s1 |
| Smiles | CN1C[C@@H]([C@@]23CC[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Candida (Plant) Rel Props:Source_db:cmaup_ingredients