Jerantinine F
PubChem CID: 25112180
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| Compound Synonyms | Jerantinine F, CHEBI:66124, 1067224-95-6, methyl (5alpha,6alpha,12beta,19alpha)-15-hydroxy-16-methoxy-2,3-didehydro-6,21-epoxyaspidospermidine-3-carboxylate, methyl (1R,12R,16S,22R)-4-hydroxy-5-methoxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate, methyl (1R,12R,16S,22R)-4-hydroxy-5-methoxy-15-oxa-8,19-diazahexacyclo(10.9.1.01,9.02,7.012,16.019,22)docosa-2,4,6,9-tetraene-10-carboxylate, CHEMBL524840, DTXSID501317520, Q27134645 |
|---|---|
| Topological Polar Surface Area | 80.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,12R,16S,22R)-4-hydroxy-5-methoxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C22H26N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LZVMXRSCSWSPDH-MVWVFHAYSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.229 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.518 |
| Compound Name | Jerantinine F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.462549248275863 |
| Inchi | InChI=1S/C22H26N2O5/c1-27-16-10-14-13(9-15(16)25)22-4-7-24-6-3-17-21(20(22)24,5-8-29-17)11-12(18(22)23-14)19(26)28-2/h9-10,17,20,23,25H,3-8,11H2,1-2H3/t17-,20-,21+,22-/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)NC3=C(C[C@]45CCO[C@H]4CCN6[C@@H]5[C@@]23CC6)C(=O)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients