methyl (1R,2'R,5S,8R,11R,12R,14R,16S)-2'-methoxy-2'-propan-2-ylspiro[3-azapentacyclo[6.5.1.11,5.13,8.011,14]hexadecane-16,5'-oxane]-12-carboxylate
PubChem CID: 162855112
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 48.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1R,2'R,5S,8R,11R,12R,14R,16S)-2'-methoxy-2'-propan-2-ylspiro[3-azapentacyclo[6.5.1.11,5.13,8.011,14]hexadecane-16,5'-oxane]-12-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C25H39NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BJEDIGDSPYXOHZ-JEWVLIIWSA-N |
| Fcsp3 | 0.96 |
| Logs | -4.418 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.061 |
| Compound Name | methyl (1R,2'R,5S,8R,11R,12R,14R,16S)-2'-methoxy-2'-propan-2-ylspiro[3-azapentacyclo[6.5.1.11,5.13,8.011,14]hexadecane-16,5'-oxane]-12-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 417.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 417.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 417.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.420458000000001 |
| Inchi | InChI=1S/C25H39NO4/c1-16(2)25(29-4)10-9-23(15-30-25)17-5-7-22-8-6-18-19(21(27)28-3)11-24(23,20(18)22)14-26(12-17)13-22/h16-20H,5-15H2,1-4H3/t17-,18+,19-,20-,22-,23+,24-,25-/m1/s1 |
| Smiles | CC(C)[C@]1(CC[C@]2(CO1)[C@@H]3CC[C@]45CC[C@@H]6[C@H]4[C@@]2(C[C@H]6C(=O)OC)CN(C3)C5)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients