4-methyl-2-[(1S,2R,3S,6R,11S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-yl]-2H-furan-5-one
PubChem CID: 11058214
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.099 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 4-methyl-2-[(1S,2R,3S,6R,11S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-yl]-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C22H31NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QAAYWVNRGVTWRB-WNYGCNNLSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.577 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.39 |
| Compound Name | 4-methyl-2-[(1S,2R,3S,6R,11S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-yl]-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 389.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 389.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 389.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.126250400000002 |
| Inchi | InChI=1S/C22H31NO5/c1-11-9-17(27-21(11)24)14-6-7-15-19-13(3)20(18-10-12(2)22(25)28-18)26-16(19)5-4-8-23(14)15/h10-11,13-20H,4-9H2,1-3H3/t11-,13-,14-,15-,16+,17-,18?,19+,20?/m0/s1 |
| Smiles | C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCC[C@@H]4[C@@H]3[C@@H](C(O4)C5C=C(C(=O)O5)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stemona Kerrii (Plant) Rel Props:Source_db:cmaup_ingredients