(4aS,6aS,12aS,12bR,12cS)-4a-hydroxy-15-methyl-4a,5,12,12a,12b,12c-hexahydro-11H-6a,4-(ethanoiminomethano)-1-oxa-10b-azacyclohepta[1,2,3-cd]fluoranthene-6,11(2H)-dione
PubChem CID: 21723447
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| Compound Synonyms | 14-Hydroxyicajine, (4aS,6aS,12aS,12bR,12cS)-4a-hydroxy-15-methyl-4a,5,12,12a,12b,12c-hexahydro-11H-6a,4-(ethanoiminomethano)-1-oxa-10b-azacyclohepta[1,2,3-cd]fluoranthene-6,11(2H)-dione, CHEBI:132670, 14-hydroxy-19-methyl-16,19-seco-strychnidine-10,16-dione, (1S,10S,22S,23R,24S)-22-Hydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-12,20-dione |
|---|---|
| Topological Polar Surface Area | 70.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,10S,22S,23R,24S)-22-hydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-12,20-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C22H24N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHOSVLHVFRDGQF-XXGVUKKKSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.439 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.253 |
| Compound Name | (4aS,6aS,12aS,12bR,12cS)-4a-hydroxy-15-methyl-4a,5,12,12a,12b,12c-hexahydro-11H-6a,4-(ethanoiminomethano)-1-oxa-10b-azacyclohepta[1,2,3-cd]fluoranthene-6,11(2H)-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.174 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8533242285714293 |
| Inchi | InChI=1S/C22H24N2O4/c1-23-8-7-21-14-4-2-3-5-15(14)24-18(26)10-16-19(20(21)24)22(27,11-17(21)25)13(12-23)6-9-28-16/h2-6,16,19-20,27H,7-12H2,1H3/t16-,19-,20-,21+,22+/m0/s1 |
| Smiles | CN1CC[C@@]23[C@@H]4[C@@H]5[C@H](CC(=O)N4C6=CC=CC=C62)OCC=C(C1)[C@@]5(CC3=O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Icaja (Plant) Rel Props:Source_db:cmaup_ingredients