Deltamine 6-acetate
PubChem CID: 165537
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| Compound Synonyms | Deltaline, Deltamine 6-acetate, 6836-11-9, Eldelin, Eldeline, (14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl) acetate, Eldeline, Delphelatine, Deltamine 6-Acetate, Eldelin, (1alpha,6beta,14alpha,16beta)-20-Ethyl-1,14,16-trimethoxy-4-methyl-7,8-[methylenebis(oxy)]-aconitane-6,10-diol 6-Acetate, , BRN 0067504, Aconitane-6,10-diol, 20-ethyl-1,14,16-trimethoxy-4-methyl-7,8-(methylenebis(oxy))-, 6-acetate, (1alpha,6beta,14alpha,16beta)-, 4-27-00-06548 (Beilstein Handbook Reference), 14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1(2),?.0(1),(1)(3).0(3),?.0?,(1)(2).0(1)?,(2)?]docosan-21-yl acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 95.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCC3C4(C1)C2CC31CCCC12CCC1CC4C2C1 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | COCCCOCOC5COC=O)C)))CCCCC%13CC%135)OC)))))O))C5NCC))CC6C)CCC8OC |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl) acetate |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H41NO8 |
| Scaffold Graph Node Bond Level | C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 |
| Inchi Key | DTTPWCNKTMQMTE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 14-Ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1,.0,.0,.0,.0,]docosan-21-yl acetic acid, eldeline |
| Esol Class | Soluble |
| Functional Groups | C1COCO1, CN(C)C, CO, COC, COC(C)=O |
| Compound Name | Deltamine 6-acetate |
| Kingdom | Organic compounds |
| Exact Mass | 507.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 507.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 507.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3 |
| Smiles | CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)OC)OCO5)OC(=O)C)OC)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aconitane-type diterpenoid alkaloids |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Elatum (Plant) Rel Props:Reference:ISBN:9788172360481