(1R,15R,17S,18S)-17-ethyl-7-methoxy-5-tritio-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
PubChem CID: 11723059
Connections displayed (default: 10).
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| Topological Polar Surface Area | 28.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 1.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,15R,17S,18S)-17-ethyl-7-methoxy-5-tritio-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H26N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | HSIBGVUMFOSJPD-NZRLSSHQSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.946 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.311 |
| Compound Name | (1R,15R,17S,18S)-17-ethyl-7-methoxy-5-tritio-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.213 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.213 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.404349322914904 |
| Inchi | InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1/i5T |
| Smiles | [3H]C1=CC(=CC2=C1NC3=C2CCN4C[C@@H]5C[C@@H]([C@H]4[C@H]3C5)CC)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients