(1R,4S,12R,13S,16R,18S)-18-hydroxy-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-trien-17-one
PubChem CID: 145985713
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| Compound Synonyms | CHEMBL4240818 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4S,12R,13S,16R,18S)-18-hydroxy-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-trien-17-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C20H22N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WKCGXEOAQYFOKQ-AJTFGXLRSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.702 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.909 |
| Compound Name | (1R,4S,12R,13S,16R,18S)-18-hydroxy-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-trien-17-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9563295999999997 |
| Inchi | InChI=1S/C20H22N2O2/c23-15-13-10-22-9-3-6-17-7-8-19(18(15,24)11-17)20(13,16(17)22)12-4-1-2-5-14(12)21-19/h1-2,4-5,13,16,21,24H,3,6-11H2/t13-,16+,17-,18-,19-,20+/m1/s1 |
| Smiles | C1C[C@@]23CC[C@@]45[C@@](C2)(C(=O)[C@@H]6[C@]4([C@H]3N(C1)C6)C7=CC=CC=C7N5)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients