4-methoxy-3-methyl-5-[(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-ylidene]furan-2-one
PubChem CID: 91884746
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| Compound Synonyms | Protostemonine, 27495-40-5 |
|---|---|
| Topological Polar Surface Area | 74.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 832.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 4-methoxy-3-methyl-5-[(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-ylidene]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C23H31NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JDGNFRYDHRYXNL-COFPNGGOSA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -4.195 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.926 |
| Compound Name | 4-methoxy-3-methyl-5-[(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-ylidene]furan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 417.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 417.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 417.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.167612400000002 |
| Inchi | InChI=1S/C23H31NO6/c1-11-10-17(29-22(11)25)14-7-8-15-18-12(2)20(28-16(18)6-5-9-24(14)15)21-19(27-4)13(3)23(26)30-21/h11-12,14-18H,5-10H2,1-4H3/t11-,12-,14-,15-,16+,17-,18+/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(=C5C(=C(C(=O)O5)C)OC)O4)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients