(1S,2S,4S,5R,6S,10S,11R,12E,14E)-20-chloro-10,25-dihydroxy-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
PubChem CID: 44559313
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| Compound Synonyms | CHEMBL498993 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 195.0 |
| Hydrogen Bond Donor Count | 4.0 |
| 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))C)O))))))))))))Cl |
| Heavy Atom Count | 52.0 |
| 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 | 1450.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,4S,5R,6S,10S,11R,12E,14E)-20-chloro-10,25-dihydroxy-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 | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H48ClN3O12 |
| Scaffold Graph Node Bond Level | O=C1CCCN2C(=O)CC(OC(=O)CN1)C1OC1CC1CC(CC=CC=CCc3cccc2c3)NC(=O)O1 |
| Inchi Key | HJMFGZLTPOZCFX-YPLICZGMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | treflorine |
| 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 | (1S,2S,4S,5R,6S,10S,11R,12E,14E)-20-chloro-10,25-dihydroxy-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 |
| Exact Mass | 749.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 749.293 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 750.2 |
| Gi Absorption | False |
| 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/C36H48ClN3O12/c1-18-10-9-11-25(48-7)36(46)17-24(50-33(44)39-36)19(2)30-35(5,52-30)26-16-27(41)40(13-12-34(4,45)32(43)38-20(3)31(42)51-26)22-14-21(29(18)49-8)15-23(47-6)28(22)37/h9-11,14-15,19-20,24-26,29-30,45-46H,12-13,16-17H2,1-8H3,(H,38,43)(H,39,44)/b11-9+,18-10+/t19-,20?,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)N4CCC(C(=O)NC(C(=O)O[C@@H](CC4=O)[C@]5([C@H]1O5)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:9788172360818; ISBN:9788185042114