(1R,4R,12S,13S,19S)-17-oxa-5,14-diazaheptacyclo[12.6.3.01,13.04,12.04,19.06,11.012,16]tricosa-6,8,10-triene-15,18-dione
PubChem CID: 127030784
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3781612 |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4R,12S,13S,19S)-17-oxa-5,14-diazaheptacyclo[12.6.3.01,13.04,12.04,19.06,11.012,16]tricosa-6,8,10-triene-15,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H20N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RXSVOULOBWUVFQ-JACOPXSCSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.497 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.802 |
| Compound Name | (1R,4R,12S,13S,19S)-17-oxa-5,14-diazaheptacyclo[12.6.3.01,13.04,12.04,19.06,11.012,16]tricosa-6,8,10-triene-15,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.147 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2876242 |
| Inchi | InChI=1S/C20H20N2O3/c23-15-14-20-11-4-1-2-5-13(11)21-19(20)8-7-18(10-12(19)16(24)25-14)6-3-9-22(15)17(18)20/h1-2,4-5,12,14,17,21H,3,6-10H2/t12-,14?,17+,18-,19-,20+/m1/s1 |
| Smiles | C1C[C@@]23CC[C@@]45[C@H](C2)C(=O)OC6[C@]4([C@H]3N(C1)C6=O)C7=CC=CC=C7N5 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Pauciflora (Plant) Rel Props:Source_db:cmaup_ingredients