[(1S,3S,13S,14S,17S,18S,19S,20R,21S,24R,25S)-18,19,21-triacetyloxy-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
PubChem CID: 101288255
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 237.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCCC2C(C)CCC2CC34CC(CCC3CC(C)C2C4)C1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | CC=O)OC[C@][C@H]OC=O)C)))[C@H]OC=O)C)))[C@H][C@][C@]6O[C@]CC=O)[C@H]%11OC=O)C)))))[C@H]5O)))C)COC=O)cc[C@H][C@@H]C=O)O%14))C))C))nccc6))))))))))))C)O |
| Heavy Atom Count | 51.0 |
| Scaffold Graph Node Level | OC1CCC2NCCCC2C(O)OCC2OC34CC(CCC3CC(O)C2C4)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3S,13S,14S,17S,18S,19S,20R,21S,24R,25S)-18,19,21-triacetyloxy-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H41NO16 |
| Scaffold Graph Node Bond Level | O=C1CCc2ncccc2C(=O)OCC2OC34CC(CCC3CC(=O)C2C4)O1 |
| Inchi Key | GARAEILXWIXANX-JSIPNFJXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | evorine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CO, COC, COC(C)=O, cC(=O)OC, cnc |
| Compound Name | [(1S,3S,13S,14S,17S,18S,19S,20R,21S,24R,25S)-18,19,21-triacetyloxy-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate |
| Exact Mass | 719.243 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 719.243 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 719.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H41NO16/c1-14-15(2)29(42)50-27-24(47-17(4)37)28(49-19(6)39)33(13-45-16(3)36)26(48-18(5)38)23(40)21-25(41)34(33,32(27,8)44)51-31(21,7)12-46-30(43)20-10-9-11-35-22(14)20/h9-11,14-15,21,24-28,41,44H,12-13H2,1-8H3/t14-,15-,21?,24+,25+,26+,27-,28+,31+,32-,33-,34-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C(=O)O[C@H]2[C@H]([C@H]([C@@]3([C@@H](C(=O)C4[C@H]([C@@]3([C@@]2(C)O)O[C@@]4(COC(=O)C5=C1N=CC=C5)C)O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Hamiltonianus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729