(1S,2S,4S,9R,12R)-12-hydroxy-4-methoxy-8,14-dioxa-7-azatetracyclo[7.4.3.01,9.02,7]hexadec-10-en-15-one
PubChem CID: 155555434
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| Compound Synonyms | CHEMBL4551660 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2S,4S,9R,12R)-12-hydroxy-4-methoxy-8,14-dioxa-7-azatetracyclo[7.4.3.01,9.02,7]hexadec-10-en-15-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C14H19NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FQIADTNEIOLURP-GRLWGSQLSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -2.632 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.735 |
| Compound Name | (1S,2S,4S,9R,12R)-12-hydroxy-4-methoxy-8,14-dioxa-7-azatetracyclo[7.4.3.01,9.02,7]hexadec-10-en-15-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 281.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 281.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 281.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4110095999999996 |
| Inchi | InChI=1S/C14H19NO5/c1-18-10-3-5-15-11(6-10)14-7-9(16)2-4-13(14,20-15)8-12(17)19-14/h2,4,9-11,16H,3,5-8H2,1H3/t9-,10-,11-,13-,14-/m0/s1 |
| Smiles | CO[C@H]1CCN2[C@@H](C1)[C@@]34C[C@H](C=C[C@]3(O2)CC(=O)O4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Securinega Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients