Leurosine-N'b-oxide
PubChem CID: 44559284
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Leurosine-N'b-oxide, CHEMBL509444 |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R,16S,18R)-12-acetyloxy-18-ethyl-1-oxido-17-oxa-10-aza-1-azoniapentacyclo[12.5.1.03,11.04,9.016,18]icosa-3(11),4,6,8-tetraen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Is Pains | False |
| Molecular Formula | C46H56N4O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQIDYYPJIGSADF-XZIKOOKASA-N |
| Fcsp3 | 0.5869565217391305 |
| Rotatable Bond Count | 10.0 |
| Compound Name | Leurosine-N'b-oxide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 824.4 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 824.4 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 825.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.508426399999999 |
| Inchi | InChI=1S/C46H56N4O10/c1-8-42-15-12-17-49-18-16-44(38(42)49)31-20-32(35(56-6)21-34(31)48(5)39(44)46(54,41(53)57-7)40(42)58-26(3)51)45(59-27(4)52)22-28-19-36-43(9-2,60-36)25-50(55,23-28)24-30-29-13-10-11-14-33(29)47-37(30)45/h10-15,20-21,28,36,38-40,47,54H,8-9,16-19,22-25H2,1-7H3/t28-,36+,38+,39-,40-,42-,43-,44-,45+,46+,50?/m1/s1 |
| Smiles | CC[C@@]12C[N+]3(C[C@H](C[C@@H]1O2)C[C@@](C4=C(C3)C5=CC=CC=C5N4)(C6=C(C=C7C(=C6)[C@]89CCN1[C@H]8[C@@](C=CC1)([C@H]([C@@]([C@@H]9N7C)(C(=O)OC)O)OC(=O)C)CC)OC)OC(=O)C)[O-] |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients