(1S,2R,12R,13S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-2,13,14-triol
PubChem CID: 155563553
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| Compound Synonyms | CHEMBL4573851 |
|---|---|
| Topological Polar Surface Area | 82.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 499.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,12R,13S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-2,13,14-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C17H21NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NHWJHWLAOUVFMS-ITSHJBQWSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -2.497 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.346 |
| Compound Name | (1S,2R,12R,13S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-2,13,14-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 319.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 319.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 319.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.87775687826087 |
| Inchi | InChI=1S/C17H21NO5/c1-18-7-9-3-4-11(22-2)15-13(9)17(12(20)8-18)6-5-10(19)14(21)16(17)23-15/h3-6,10,12,14,16,19-21H,7-8H2,1-2H3/t10-,12-,14-,16-,17+/m0/s1 |
| Smiles | CN1C[C@@H]([C@@]23C=C[C@@H]([C@@H]([C@@H]2OC4=C(C=CC(=C34)C1)OC)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