(1S,13S,16S,18S)-18-methoxy-12,15-dimethyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-14-one
PubChem CID: 145950861
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| Compound Synonyms | CHEMBL4174963, BDBM50278091 |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13S,16S,18S)-18-methoxy-12,15-dimethyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C19H22N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VGYPIERRFRENJI-HYLIHCSXSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -1.83 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.054 |
| Compound Name | (1S,13S,16S,18S)-18-methoxy-12,15-dimethyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-14-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9879490000000004 |
| Inchi | InChI=1S/C19H22N2O4/c1-20-9-11-6-14-15(25-10-24-14)8-13(11)19-5-4-12(23-3)7-16(19)21(2)18(22)17(19)20/h4-6,8,12,16-17H,7,9-10H2,1-3H3/t12-,16+,17-,19+/m1/s1 |
| Smiles | CN1CC2=CC3=C(C=C2[C@]45[C@H]1C(=O)N([C@H]4C[C@@H](C=C5)OC)C)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Candida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zephyranthes Carinata (Plant) Rel Props:Source_db:cmaup_ingredients