Jerantinine D
PubChem CID: 25058085
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| Compound Synonyms | Jerantinine D, CHEBI:66122, 1067224-93-4, methyl (5alpha,6alpha,7alpha,12beta,19alpha)-15-hydroxy-16-methoxy-8-oxo-2,3-didehydro-6,7-epoxyaspidospermidine-3-carboxylate, methyl (1R,12S,13R,15R,20R)-12-ethyl-4-hydroxy-5-methoxy-16-oxo-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,15R,20R)-12-ethyl-4-hydroxy-5-methoxy-16-oxo-14-oxa-8,17-diazahexacyclo(10.7.1.01,9.02,7.013,15.017,20)icosa-2,4,6,9-tetraene-10-carboxylate, CHEMBL525919, DTXSID301317617, Q27134641 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 859.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,12S,13R,15R,20R)-12-ethyl-4-hydroxy-5-methoxy-16-oxo-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 | 1.6 |
| Molecular Formula | C22H24N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NCDJGOXCXAXUIG-PVUPTQESSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.516 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.333 |
| Compound Name | Jerantinine D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.163 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2891404000000013 |
| Inchi | InChI=1S/C22H24N2O6/c1-4-21-9-10(19(27)29-3)16-22(11-7-13(25)14(28-2)8-12(11)23-16)5-6-24(20(21)22)18(26)15-17(21)30-15/h7-8,15,17,20,23,25H,4-6,9H2,1-3H3/t15-,17+,20+,21-,22+/m1/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C(=O)[C@H]5[C@@H]2O5)C6=CC(=C(C=C6N3)OC)O)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