[(6R,7R,12R,14R,15S,16S,17R,18S,20S)-19,20-diacetyloxy-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docos-2-en-18-yl] (E)-2-methylbut-2-enoate
PubChem CID: 102059854
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC34CC5CC67CC(CC6CC3(C5)C2C1)CC74 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@H][C@@]C)C[C@@][C@]5C)CCC[C@@]C=CC=O)O[C@H]6ccocc5)))))))))C6[C@@H]C%10[C@H]%13OC=O)/C=C/C))/C)))))OC=O)C))))OC=O)C))))O[C@@]O%11)O9)C)))))C |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(C2CCOC2)O1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(6R,7R,12R,14R,15S,16S,17R,18S,20S)-19,20-diacetyloxy-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docos-2-en-18-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H44O14 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(c2ccoc2)O1 |
| Inchi Key | KQMZGSRJJUMPDK-SUTVLXTESA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | febrinin b |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(=O)OC, CC1=CC(=O)OCC1, COC(C)=O, C[C@@]1(OC)OCCO1, coc |
| Compound Name | [(6R,7R,12R,14R,15S,16S,17R,18S,20S)-19,20-diacetyloxy-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docos-2-en-18-yl] (E)-2-methylbut-2-enoate |
| Exact Mass | 724.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 724.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 724.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C38H44O14/c1-10-19(2)28(43)48-29-32(6)18-36-33(7,23(32)15-25(41)44-9)35-13-12-31(5)24(16-26(42)47-27(31)22-11-14-45-17-22)37(35,52-34(8,50-35)51-36)30(46-20(3)39)38(29,36)49-21(4)40/h10-11,14,16-17,23,27,29-30H,12-13,15,18H2,1-9H3/b19-10+/t23-,27-,29-,30-,31+,32+,33-,34+,35?,36+,37?,38?/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@@]2(C[C@]34C1([C@H](C56C7=CC(=O)O[C@H]([C@@]7(CCC5([C@@]3([C@H]2CC(=O)OC)C)O[C@](O4)(O6)C)C)C8=COC=C8)OC(=O)C)OC(=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Soymida Febrifuga (Plant) Rel Props:Reference:ISBN:9788185042114