(8aS,13aS)-5-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
PubChem CID: 5319491
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| Topological Polar Surface Area | 42.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8aS,13aS)-5-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C22H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JASVNTDJKFETNC-IYGIIMLPSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -2.108 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.703 |
| Compound Name | (8aS,13aS)-5-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1367034444444455 |
| Inchi | InChI=1S/C22H24N2O3/c1-26-19-17-12-6-9-27-15-10-16(25)24-14-5-3-2-4-13(14)22(20(24)18(15)17)7-8-23(11-12)21(19)22/h2-6,15,17-21H,7-11H2,1H3/t15?,17?,18?,19?,20-,21?,22-/m0/s1 |
| Smiles | COC1C2C3[C@H]4[C@]56C1N(CC5)CC2=CCOC3CC(=O)N4C7=CC=CC=C67 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Ignatii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Urtica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients