Acetamide, N-(6,7,8,10-tetrahydro-4,11-dimethoxy-10-oxoheptaleno(1,2-e)-1,3-benzodioxol-8-yl)-, (S)-
PubChem CID: 100176
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| Compound Synonyms | 1,2-(Methylenedioxy)-1,2-demethylcolchicine, Acetamide, N-(6,7,8,10-tetrahydro-4,11-dimethoxy-10-oxoheptaleno(1,2-e)-1,3-benzodioxol-8-yl)-, (S)-, 78249-43-1, RTZOCCKNBIQGFS-UHFFFAOYSA-N, NSC355636, NSC 355636, NSC-355636, Colchicine, 3,4-didemethoxy-3,4-(methylenedioxy)-, N-(4,11-Dimethoxy-10-oxo-6,7,8,10-tetrahydroheptaleno[1,2-e][1,3]benzodioxol-8-yl)acetamide, (S)- |
|---|---|
| Topological Polar Surface Area | 83.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-(5,14-dimethoxy-6-oxo-16,18-dioxatetracyclo[10.7.0.02,8.015,19]nonadeca-1(19),2,4,7,12,14-hexaen-9-yl)acetamide |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Is Pains | False |
| Molecular Formula | C21H21NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTZOCCKNBIQGFS-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Acetamide, N-(6,7,8,10-tetrahydro-4,11-dimethoxy-10-oxoheptaleno(1,2-e)-1,3-benzodioxol-8-yl)-, (S)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 383.137 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 383.137 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 383.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8161514285714293 |
| Inchi | InChI=1S/C21H21NO6/c1-11(23)22-15-6-4-12-8-18(26-3)20-21(28-10-27-20)19(12)13-5-7-17(25-2)16(24)9-14(13)15/h5,7-9,15H,4,6,10H2,1-3H3,(H,22,23) |
| Smiles | CC(=O)NC1CCC2=CC(=C3C(=C2C4=CC=C(C(=O)C=C14)OC)OCO3)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iphigenia Indica (Plant) Rel Props:Source_db:cmaup_ingredients