(1S,2S,3S,5S,9S)-2-hydroxy-4,15-dioxa-8-azapentacyclo[7.6.1.01,12.02,8.03,5]hexadeca-10,12-dien-14-one
PubChem CID: 155520473
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| Compound Synonyms | CHEMBL4448854 |
|---|---|
| Topological Polar Surface Area | 62.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2S,3S,5S,9S)-2-hydroxy-4,15-dioxa-8-azapentacyclo[7.6.1.01,12.02,8.03,5]hexadeca-10,12-dien-14-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C13H13NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTNZXCYCWIOQBJ-RDIPFHLNSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -4.209 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.206 |
| Compound Name | (1S,2S,3S,5S,9S)-2-hydroxy-4,15-dioxa-8-azapentacyclo[7.6.1.01,12.02,8.03,5]hexadeca-10,12-dien-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 247.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 247.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 247.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9823499999999998 |
| Inchi | InChI=1S/C13H13NO4/c15-10-5-7-1-2-8-6-12(7,18-10)13(16)11-9(17-11)3-4-14(8)13/h1-2,5,8-9,11,16H,3-4,6H2/t8-,9+,11+,12+,13+/m1/s1 |
| Smiles | C1CN2[C@H]3C[C@@]4([C@]2([C@@H]5[C@H]1O5)O)C(=CC(=O)O4)C=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Securinega Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients