(1R,2R,3S,6R,7S,8S,10S)-2-ethyl-8-hydroxy-6-methyl-10-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatetracyclo[9.4.1.01,8.03,7]hexadecane-5,16-dione
PubChem CID: 101670618
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CC3C4CC(C)CC4CC34CCCCC2C4C)C1 |
| Np Classifier Class | Stemona alkaloids |
| Deep Smiles | CC[C@H][C@@H]OC=O)[C@@H][C@@H]5[C@@][C@@]8CCCCNC7=O))[C@@H]C9)[C@@H]C[C@@H]C=O)O5))C)))))))))))O)))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Lactams |
| Scaffold Graph Node Level | OC1CC2C(CC34CCCCN(C(C5CCC(O)O5)CC23)C4O)O1 |
| Classyfire Subclass | Caprolactams |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,3S,6R,7S,8S,10S)-2-ethyl-8-hydroxy-6-methyl-10-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatetracyclo[9.4.1.01,8.03,7]hexadecane-5,16-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H31NO6 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CC34CCCCN(C3=O)C(C3CCC(=O)O3)CC24)O1 |
| Inchi Key | YOBIPOVYJKVGIS-QHSDLTJRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | tuberostemoninol |
| Esol Class | Soluble |
| Functional Groups | CN(C)C(C)=O, CO, COC(C)=O |
| Compound Name | (1R,2R,3S,6R,7S,8S,10S)-2-ethyl-8-hydroxy-6-methyl-10-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatetracyclo[9.4.1.01,8.03,7]hexadecane-5,16-dione |
| Exact Mass | 405.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.215 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 405.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H31NO6/c1-4-13-17-16(12(3)19(25)29-17)22(27)10-14(15-9-11(2)18(24)28-15)23-8-6-5-7-21(13,22)20(23)26/h11-17,27H,4-10H2,1-3H3/t11-,12+,13-,14-,15-,16-,17-,21-,22-/m0/s1 |
| Smiles | CC[C@H]1[C@H]2[C@H]([C@H](C(=O)O2)C)[C@@]3([C@@]14CCCCN(C4=O)[C@@H](C3)[C@@H]5C[C@@H](C(=O)O5)C)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145