(4aR,6aS,12aS,12bR,12cS,14S)-14-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: 101575888
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| Compound Synonyms | 5-hydroxyvomicine, CHEBI:132702, (4aR,6aS,12aS,12bR,12cS,14S)-14-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 Swissadme | 0.0 |
| Topological Polar Surface Area | 70.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | HQPIBZHJCINDJQ-NWNVWPDYSA-N |
| Fcsp3 | 0.5454545454545454 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Compound Name | (4aR,6aS,12aS,12bR,12cS,14S)-14-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 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3S,10S,22R,23R,24S)-3-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 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.2061242285714293 |
| Inchi | InChI=1S/C22H24N2O4/c1-23-11-12-6-7-28-16-9-18(26)24-15-5-3-2-4-14(15)22(10-19(23)27)17(25)8-13(12)20(16)21(22)24/h2-6,13,16,19-21,27H,7-11H2,1H3/t13-,16-,19-,20-,21-,22+/m0/s1 |
| Smiles | CN1CC2=CCO[C@H]3CC(=O)N4[C@H]5[C@H]3[C@H]2CC(=O)[C@@]5(C[C@@H]1O)C6=CC=CC=C64 |
| Xlogp | -0.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C22H24N2O4 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients