(1R,19R)-4,5,9-Trihydroxy-4-(2-hydroxybutan-2-yl)-8-methyl-9-propan-2-yl-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione
PubChem CID: 157017
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| Compound Synonyms | Spiracine, (1R,19R)-4,5,9-Trihydroxy-4-(2-hydroxybutan-2-yl)-8-methyl-9-propan-2-yl-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione, 77156-24-2, DTXSID00998413, AKOS040734378, 3,4,8-Trihydroxy-3-(2-hydroxybutan-2-yl)-7-methyl-8-(propan-2-yl)-3,4,11,13,15,16,16a,16b-octahydro-7H-[1,5,10]trioxacyclotetradecino[7,8,9-gh]pyrrolizine-2,5,9(8H)-trione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C)CCC2CCC3CCC(CC(C)CC1)C23 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CCCCO)C=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)CCOC=O)C%17O))))C))O)CC)C)))))))))))))))O)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1CCC(O)OC2CCN3CCC(COC(O)CCO1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,19R)-4,5,9-trihydroxy-4-(2-hydroxybutan-2-yl)-8-methyl-9-propan-2-yl-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H35NO10 |
| Scaffold Graph Node Bond Level | O=C1CCC(=O)OC2CCN3CC=C(COC(=O)CCO1)C23 |
| Inchi Key | ZMTPMWQLYFVWSP-YHWJFGDTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | spiracine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | (1R,19R)-4,5,9-Trihydroxy-4-(2-hydroxybutan-2-yl)-8-methyl-9-propan-2-yl-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione |
| Exact Mass | 485.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 485.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 485.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H35NO10/c1-6-21(5,29)23(31)17(25)18(26)33-13(4)22(30,12(2)3)19(27)32-11-14-7-9-24-10-8-15(16(14)24)34-20(23)28/h7,12-13,15-17,25,29-31H,6,8-11H2,1-5H3/t13?,15-,16-,17?,21?,22?,23?/m1/s1 |
| Smiles | CCC(C)(C1(C(C(=O)OC(C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C(C)C)O)C)O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Parsonsia Alboflavescens (Plant) Rel Props:Reference:ISBN:9788185042114