NCGC00384783-01_C17H25NO3_Azepino[3,2,1-hi]furo[3,2-e]indole-2,10-dione, 8-ethyldodecahydro-11-methyl-, (7aR,8R,8aS,11S,11aS,11bR,11cR)-
PubChem CID: 56776320
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| Compound Synonyms | NCGC00384783-01, NCGC00384783-01_C17H25NO3_Azepino[3,2,1-hi]furo[3,2-e]indole-2,10-dione, 8-ethyldodecahydro-11-methyl-, (7aR,8R,8aS,11S,11aS,11bR,11cR)- |
|---|---|
| Topological Polar Surface Area | 46.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 477.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,9R,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecane-3,13-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C17H25NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HHVLDUXNKYSRDS-BKQRAYJDSA-N |
| Fcsp3 | 0.8823529411764706 |
| Logs | -2.749 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.156 |
| Compound Name | NCGC00384783-01_C17H25NO3_Azepino[3,2,1-hi]furo[3,2-e]indole-2,10-dione, 8-ethyldodecahydro-11-methyl-, (7aR,8R,8aS,11S,11aS,11bR,11cR)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 291.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 291.183 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 291.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0107242000000003 |
| Inchi | InChI=1S/C17H25NO3/c1-3-10-11-6-4-5-7-18-13(19)8-12(15(11)18)14-9(2)17(20)21-16(10)14/h9-12,14-16H,3-8H2,1-2H3/t9-,10+,11+,12+,14+,15+,16-/m0/s1 |
| Smiles | CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](CC3=O)[C@@H]4[C@H]1OC(=O)[C@H]4C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients