(1S,2R,12S,14R)-9-methoxy-4-methyl-4-oxido-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-2,14-diol
PubChem CID: 155544606
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| Compound Synonyms | CHEMBL4526808 |
|---|---|
| Topological Polar Surface Area | 77.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 513.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,12S,14R)-9-methoxy-4-methyl-4-oxido-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-2,14-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C17H21NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UNTLMPNSJZDBOO-YSXNPJRLSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -1.616 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.88 |
| Compound Name | (1S,2R,12S,14R)-9-methoxy-4-methyl-4-oxido-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-2,14-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 319.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 319.142 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 319.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.14235687826087 |
| Inchi | InChI=1S/C17H21NO5/c1-18(21)8-10-3-4-12(22-2)16-15(10)17(13(20)9-18)6-5-11(19)7-14(17)23-16/h3-6,11,13-14,19-20H,7-9H2,1-2H3/t11-,13-,14-,17-,18?/m0/s1 |
| Smiles | C[N+]1(C[C@@H]([C@@]23C=C[C@@H](C[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