N-Methyltrenudone
PubChem CID: 5477781
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | N-Methyltrenudone, DTXSID70420458, 82400-19-9, (12Z,14Z)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo(20.8.2.16,10.117,21.02,4)tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone, (12Z,14Z)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone, NSC354643, Treflorine, 3'-methyl-6'-oxo, DTXCID60371304, Treflorine, 3'-methyl-6'-oxo-, NSC-354643, B820915K182, TRENUDONE, N-METHYL (B820915K182), 3,30-Trioxa-9,22,27-triazapentacyclo(20.8.2.1(6,10).1(17,21).0(2,4))tetratriacontane, treflorine deriv. |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C)CC2CC(C)C(CC(C)C1)C1CCCC(CCCCCCC3CC(C)CC(C3)CC3CC23)C1 |
| Np Classifier Class | Ansa macrolides |
| Deep Smiles | COC/C=CC=CC)/COC))cccOC))ccc6)NC=O)CCCCCCCC%21O)NC=O)O6))))))C))O3))C))OC=O)CC)NC)C=O)CC=O)C%12))C)O))))))))))))Cl |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Peptidomimetics |
| Scaffold Graph Node Level | OC1CC(O)NCC(O)OC2CC(O)N(C1)C1CCCC(CCCCCCC3CC(CC4OC24)OC(O)N3)C1 |
| Classyfire Subclass | Depsipeptides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (12Z,14Z)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H48ClN3O13 |
| Scaffold Graph Node Bond Level | O=C1CC(=O)NCC(=O)OC2CC(=O)N(C1)c1cccc(c1)CC=CC=CCC1CC(CC3OC23)OC(=O)N1 |
| Inchi Key | AAJDLBBDZUKPEN-QGZZTLNLSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | n-methyltrenudone |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=CC=C(/C)C, CC(=O)N(C)C, CC(C)=O, CC1(O)CCOC(=O)N1, CC1OC1(C)C, CO, COC, COC(C)=O, cCl, cN(C)C(C)=O, cOC |
| Compound Name | N-Methyltrenudone |
| Exact Mass | 777.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 777.288 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 778.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H48ClN3O13/c1-18-11-10-12-26(50-8)37(48)16-24(52-34(46)39-37)19(2)31-36(5,54-31)27-15-28(43)41(22-13-21(30(18)51-9)14-23(49-7)29(22)38)17-25(42)35(4,47)33(45)40(6)20(3)32(44)53-27/h10-14,19-20,24,26-27,30-31,47-48H,15-17H2,1-9H3,(H,39,46)/b12-10-,18-11- |
| Smiles | CC1C2CC(C(/C=C\C=C(/C(C3=CC(=C(C(=C3)OC)Cl)N4CC(=O)C(C(=O)N(C(C(=O)OC(CC4=O)C5(C1O5)C)C)C)(C)O)OC)\C)OC)(NC(=O)O2)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Macrolides |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Repandus (Plant) Rel Props:Reference:ISBN:9788185042114