(1S,7R,9R,10R,11R,14R,15R,19S)-15-ethyl-9-hydroxy-11-methyl-7-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-13,16-dioxa-6,18-diazapentacyclo[7.6.4.01,19.06,19.010,14]nonadecane-12,17-dione
PubChem CID: 162959675
Connections displayed (default: 10).
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| Topological Polar Surface Area | 114.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 896.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,7R,9R,10R,11R,14R,15R,19S)-15-ethyl-9-hydroxy-11-methyl-7-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-13,16-dioxa-6,18-diazapentacyclo[7.6.4.01,19.06,19.010,14]nonadecane-12,17-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C23H32N2O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DZBQBBBCGRUNIN-CIZXILNKSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -4.085 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.33 |
| Compound Name | (1S,7R,9R,10R,11R,14R,15R,19S)-15-ethyl-9-hydroxy-11-methyl-7-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-13,16-dioxa-6,18-diazapentacyclo[7.6.4.01,19.06,19.010,14]nonadecane-12,17-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.221 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.755099200000002 |
| Inchi | InChI=1S/C23H32N2O7/c1-4-13-17-16(12(3)19(27)31-17)21(29)10-14(15-9-11(2)18(26)30-15)25-8-6-5-7-22(13)23(21,25)24-20(28)32-22/h11-17,29H,4-10H2,1-3H3,(H,24,28)/t11-,12-,13-,14-,15-,16-,17-,21-,22+,23+/m1/s1 |
| Smiles | CC[C@@H]1[C@@H]2[C@@H]([C@H](C(=O)O2)C)[C@@]3(C[C@@H](N4[C@]35[C@@]1(CCCC4)OC(=O)N5)[C@H]6C[C@H](C(=O)O6)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients