Isostemonamine
PubChem CID: 181709
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| Compound Synonyms | Isostemonamine, Stemonamine, 41758-66-1, 4'-methoxy-3',11-dimethylspiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione, 41758-67-2, Spiro(1H-cyclopenta(b)pyrrolo(1,2-a)azepine-11(10H),2'(5'H)-furan)-5',10-dione, 2,3,5,6,7,8-hexahydro-3'-methoxy-4',9-dimethyl-, (2'R*,11aS*)-, Spiro(1H-cyclopenta(b)pyrrolo(1,2-a)azepine-11(10H),2'(5'H)-furan)-5',10-dione, 2,3,5,6,7,8-hexahydro-3'-methoxy-4',9-dimethyl-, (2'R,11aS)-rel-, 4'-methoxy-3',11-dimethylspiro(5-azatricyclo(8.3.0.01,5)tridec-10-ene-13,5'-furan)-2',12-dione, DTXSID90961959, 3'-Methoxy-4',9-dimethyl-2,3,5,6,7,8-hexahydro-1H,5'H,10H-spiro[cyclopenta[b]pyrrolo[1,2-a]azepine-11,2'-furan]-5',10-dione, Spiro(1H-cyclopenta(b)pyrrolo(1,2-a)azepine-11(10H),2'(5'H)-furan)-5',10-dione, 2,3,5,6,7,8-hexahydro-3'-methoxy-4',9-dimethyl-, (2'R*,11aR*)-, Spiro(1H-cyclopenta(b)pyrrolo(1,2-a)azepine-11(10H),2'(5'H)-furan)-5',10-dione, 2,3,5,6,7,8-hexahydro-3'-methoxy-4',9-dimethyl-, (2'R,11aR)-rel- |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4'-methoxy-3',11-dimethylspiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C18H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YRGLLFADJRHUKM-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Isostemonamine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 317.163 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 317.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 317.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5670870000000003 |
| Inchi | InChI=1S/C18H23NO4/c1-11-13-7-4-5-9-19-10-6-8-17(13,19)18(14(11)20)15(22-3)12(2)16(21)23-18/h4-10H2,1-3H3 |
| Smiles | CC1=C2CCCCN3C2(CCC3)C4(C1=O)C(=C(C(=O)O4)C)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients