(1S,3R,9R,10R,14S,15R)-15-ethyl-9-methoxy-3'-methyl-3-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]spiro[13-oxa-4,11-diazatetracyclo[7.4.2.01,10.04,10]pentadec-7-ene-14,5'-furan]-2',12-dione
PubChem CID: 162923034
Connections displayed (default: 10).
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| Topological Polar Surface Area | 103.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,3R,9R,10R,14S,15R)-15-ethyl-9-methoxy-3'-methyl-3-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]spiro[13-oxa-4,11-diazatetracyclo[7.4.2.01,10.04,10]pentadec-7-ene-14,5'-furan]-2',12-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C24H30N2O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RCEVGJPPQYQRPU-OAVVPVOXSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -4.398 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.685 |
| Compound Name | (1S,3R,9R,10R,14S,15R)-15-ethyl-9-methoxy-3'-methyl-3-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]spiro[13-oxa-4,11-diazatetracyclo[7.4.2.01,10.04,10]pentadec-7-ene-14,5'-furan]-2',12-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 458.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.205 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8014682000000017 |
| Inchi | InChI=1S/C24H30N2O7/c1-5-17-21(30-4)8-6-7-9-26-15(16-10-13(2)18(27)31-16)12-23(24(21,26)25-20(29)33-23)22(17)11-14(3)19(28)32-22/h6,8,11,13,15-17H,5,7,9-10,12H2,1-4H3,(H,25,29)/t13-,15-,16-,17-,21-,22+,23-,24-/m1/s1 |
| Smiles | CC[C@@H]1[C@@]2(C=CCCN3[C@@]24[C@]([C@]15C=C(C(=O)O5)C)(C[C@@H]3[C@H]6C[C@H](C(=O)O6)C)OC(=O)N4)OC |
| 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