(1R,4R,12S,14S)-9-methoxy-4-methyl-4-oxido-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-ol
PubChem CID: 145958078
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4164525, BDBM50278102 |
|---|---|
| Topological Polar Surface Area | 56.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4R,12S,14S)-9-methoxy-4-methyl-4-oxido-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C17H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PMEAJDXXFCZXSF-CSBKYJRVSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -0.53 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.162 |
| Compound Name | (1R,4R,12S,14S)-9-methoxy-4-methyl-4-oxido-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 305.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 305.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 305.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.757436981818182 |
| Inchi | InChI=1S/C17H23NO4/c1-18(20)8-7-17-6-5-12(19)9-14(17)22-16-13(21-2)4-3-11(10-18)15(16)17/h3-4,12,14,19H,5-10H2,1-2H3/t12-,14-,17-,18+/m0/s1 |
| Smiles | C[N@+]1(CC[C@@]23CC[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O)[O-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Carinata (Plant) Rel Props:Source_db:cmaup_ingredients