[(1R,2S,3Z,6S,7R,8R,9R,10R,12R,14R,15R,16S,18S,19S,20R)-18,20-diacetyloxy-6-(furan-3-yl)-19-hydroxy-16-(1-hydroxy-2-methoxy-2-oxoethyl)-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-9-(2-methylpropanoyloxy)-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate
PubChem CID: 101593082
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 259.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC34CC5CC67CC(CC6CC3(C5)C2C1C)CC74 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@H]CC)C[C@][C@]5C)[C@]O[C@]O6)O[C@@]5[C@@H][C@]9[C@H]%12OC=O)C))))O))OC=O)C))))[C@H][C@][C@H][C@H]9OC=O)CC)C)))))OC=O)CC)C)))))C)[C@@H]OC=O)/C/6=C/CC)C))O)))))ccocc5))))))))))C)))))))))O |
| Heavy Atom Count | 64.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC(C2CCOC2)C2CCC34OC5OC67CC(CC6CC3(O5)C12)CC74 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2100.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1R,2S,3Z,6S,7R,8R,9R,10R,12R,14R,15R,16S,18S,19S,20R)-18,20-diacetyloxy-6-(furan-3-yl)-19-hydroxy-16-(1-hydroxy-2-methoxy-2-oxoethyl)-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-9-(2-methylpropanoyloxy)-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H58O19 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC(c2ccoc2)C2CCC34OC5OC67CC(CC6CC3(O5)C12)CC74 |
| Inchi Key | MBFYUIJSRLVHOM-QUPWLSPYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | chukrasin a |
| Esol Class | Poorly soluble |
| Functional Groups | C/C(O)=C(C)C(=O)OC, CC(=O)OC, CO, COC(C)=O, C[C@@]1(OC)OCCO1, coc |
| Compound Name | [(1R,2S,3Z,6S,7R,8R,9R,10R,12R,14R,15R,16S,18S,19S,20R)-18,20-diacetyloxy-6-(furan-3-yl)-19-hydroxy-16-(1-hydroxy-2-methoxy-2-oxoethyl)-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-9-(2-methylpropanoyloxy)-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate |
| Exact Mass | 902.357 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 902.357 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 902.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C45H58O19/c1-18(2)25(48)24-27-39(10,29(59-34(24)52)23-14-15-56-16-23)30(60-32(50)19(3)4)31(61-33(51)20(5)6)45-40(11)28(26(49)35(53)55-13)38(9)17-42(40)43(54,36(38)57-21(7)46)37(58-22(8)47)44(27,45)63-41(12,62-42)64-45/h14-16,18-20,26-31,36-37,48-49,54H,17H2,1-13H3/b25-24-/t26?,27-,28+,29+,30+,31-,36+,37-,38?,39-,40-,41-,42-,43+,44-,45+/m1/s1 |
| Smiles | CC(C)/C(=C/1\[C@@H]2[C@@]([C@H]([C@H]([C@@]34[C@]25[C@@H]([C@]6([C@H](C7(C[C@]6([C@]3([C@H]7C(C(=O)OC)O)C)O[C@@](O4)(O5)C)C)OC(=O)C)O)OC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)([C@@H](OC1=O)C8=COC=C8)C)/O |
| 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 Chukrasia Tabularis (Plant) Rel Props:Reference:ISBN:9788185042084