[(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] acetate
PubChem CID: 11197829
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| Compound Synonyms | CHEMBL4573785, SCHEMBL13650137 |
|---|---|
| Topological Polar Surface Area | 59.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C18H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LBXRKDGNBSYDML-YEWWUXTCSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.652 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.578 |
| Compound Name | [(1S,12S,14R)-9-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 315.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 315.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 315.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1729808782608697 |
| Inchi | InChI=1S/C18H21NO4/c1-11(20)22-13-5-6-18-7-8-19(2)10-12-3-4-14(21)17(16(12)18)23-15(18)9-13/h3-6,13,15,21H,7-10H2,1-2H3/t13-,15-,18-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@H]2[C@@]3(CCN(CC4=C3C(=C(C=C4)O)O2)C)C=C1 |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Kirkii (Plant) Rel Props:Source_db:cmaup_ingredients