Jerantinine B Acetate
PubChem CID: 25058089
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| Compound Synonyms | Jerantinine B Acetate, methyl (1R,12S,13R,15S,20R)-4-acetyloxy-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo(10.7.1.01,9.02,7.013,15.017,20)icosa-2,4,6,9-tetraene-10-carboxylate, methyl (1R,12S,13R,15S,20R)-4-acetyloxy-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate, CHEMBL524485, EX5 |
|---|---|
| Topological Polar Surface Area | 89.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 890.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,12S,13R,15S,20R)-4-acetyloxy-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C24H28N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZWUDUCJVIQMXIN-YOQJOLSQSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -3.871 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.522 |
| Compound Name | Jerantinine B Acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 440.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.195 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7313252000000015 |
| Inchi | InChI=1S/C24H28N2O6/c1-5-23-10-13(21(28)30-4)19-24(6-7-26(22(23)24)11-18-20(23)32-18)14-8-17(31-12(2)27)16(29-3)9-15(14)25-19/h8-9,18,20,22,25H,5-7,10-11H2,1-4H3/t18-,20-,22-,23+,24-/m0/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@H]5[C@@H]2O5)C6=CC(=C(C=C6N3)OC)OC(=O)C)C(=O)OC |
| 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