9a-O-methylstemoenonine
PubChem CID: 24897175
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| Compound Synonyms | 9a-O-methylstemoenonine, (1S,2S,3S,4R,6R)-3-ethyl-1-methoxy-3'-methyl-11-((2S,4S)-4-methyl-5-oxooxolan-2-yl)spiro(5-oxa-10-azatricyclo(8.3.0.02,6)tridec-11-ene-4,5'-furan)-2',13-dione, (1S,2S,3S,4R,6R)-3-ethyl-1-methoxy-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridec-11-ene-4,5'-furan]-2',13-dione, CHEMBL482671, 1028084-90-3 |
|---|---|
| Topological Polar Surface Area | 91.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,3S,4R,6R)-3-ethyl-1-methoxy-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridec-11-ene-4,5'-furan]-2',13-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C23H29NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AYAJDGKYRMESJM-SBBDGTHUSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -4.305 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.799 |
| Compound Name | 9a-O-methylstemoenonine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 431.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 431.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 431.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7599070000000014 |
| Inchi | InChI=1S/C23H29NO7/c1-5-14-19-16(30-22(14)11-13(3)21(27)31-22)7-6-8-24-15(10-18(25)23(19,24)28-4)17-9-12(2)20(26)29-17/h10-12,14,16-17,19H,5-9H2,1-4H3/t12-,14-,16+,17-,19-,22-,23+/m0/s1 |
| Smiles | CC[C@H]1[C@H]2[C@@H](CCCN3[C@]2(C(=O)C=C3[C@@H]4C[C@@H](C(=O)O4)C)OC)O[C@]15C=C(C(=O)O5)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients