Trenudine
PubChem CID: 44559314
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| Compound Synonyms | TRENUDINE, (1S,2S,4S,5R,6S,10S,11R,12E,14E)-20-chloro-10,24,25-trihydroxy-11,16,19-trimethoxy-2,5,15,25,28-pentamethyl-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-8,26,29,32-tetrone, (1S,2S,4S,5R,6S,10S,11R,12E,14E)-20-chloro-10,24,25-trihydroxy-11,16,19-trimethoxy-2,5,15,25,28-pentamethyl-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-8,26,29,32-tetrone, CHEMBL502969 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 215.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2C(C)CC(CC(C)CC1)C1CC1CC1CC(C)CC(CCCCCCC3CCCC2C3)C1 |
| Np Classifier Class | Ansa macrolides |
| Deep Smiles | CO[C@@H]/C=C/C=CC)/COC))cccOC))ccc6)NC=O)C[C@@H][C@][C@H][C@@H][C@@H]C[C@@]%21O)NC=O)O6))))))C))O3))C))OC=O)CC)NC=O)CCC%12)O))C)O))))))))))))Cl |
| Heavy Atom Count | 53.0 |
| Classyfire Class | Peptidomimetics |
| Scaffold Graph Node Level | OC1CCCN2C(O)CC(OC(O)CN1)C1OC1CC1CC(CCCCCCC3CCCC2C3)NC(O)O1 |
| Classyfire Subclass | Depsipeptides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,4S,5R,6S,10S,11R,12E,14E)-20-chloro-10,24,25-trihydroxy-11,16,19-trimethoxy-2,5,15,25,28-pentamethyl-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-8,26,29,32-tetrone |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H48ClN3O13 |
| Scaffold Graph Node Bond Level | O=C1CCCN2C(=O)CC(OC(=O)CN1)C1OC1CC1CC(CC=CC=CCc3cccc2c3)NC(=O)O1 |
| Inchi Key | SEGCAWMBEYYQNG-ASTJGFRCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | trenudine |
| Esol Class | Moderately soluble |
| Functional Groups | C/C(C)=C/C=C/C, CC(=O)OC, CNC(C)=O, CO, COC, C[C@@]1(C)O[C@H]1C, C[C@@]1(O)CCOC(=O)N1, cCl, cN(C)C(C)=O, cOC |
| Compound Name | Trenudine |
| Exact Mass | 765.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 765.288 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 766.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H48ClN3O13/c1-17-10-9-11-25(49-7)36(47)15-23(51-33(45)39-36)18(2)30-35(5,53-30)26-14-27(42)40(21-12-20(29(17)50-8)13-22(48-6)28(21)37)16-24(41)34(4,46)32(44)38-19(3)31(43)52-26/h9-13,18-19,23-26,29-30,41,46-47H,14-16H2,1-8H3,(H,38,44)(H,39,45)/b11-9+,17-10+/t18-,19?,23+,24?,25-,26+,29?,30+,34?,35+,36+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/C(C3=CC(=C(C(=C3)OC)Cl)N4CC(C(C(=O)NC(C(=O)O[C@@H](CC4=O)[C@]5([C@H]1O5)C)C)(C)O)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:9788172360818; ISBN:9788185042114