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Chemical ID: 3966680
Chemical ID:
3966680
Name [?]:
None
SMILES [?]:
CC(=O)OCC(=O)C12C(CC3C1(CC(C4(C3CC(C5=CC(=O)C=CC54C)F)F)O)C)OC(O2)(C)C
InChi [?]:
InChI=1/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,34,35,26,30,23,24,20,17,10,13,5,2,21,11,16,19,18,14,6,9,32,25,12,15,8,27,28,3,22,29,7,4,31,33/E:(2,3)/rA:35cCCOOCCOCCCCCCCCCCCCCCOCCCCFFOCOCOCC/rB:s1;d2;s2;s4;s5;d6;s6;s8;s9;s10;s8s11;s12;s13;s14;s11s15;s16;s17;s18;d19;s20;d21;s21;d23;s15s19s24;s25;s18;s15;s14;s12;s9;s31;s8s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H32F2O7 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 9 |
ZAP Information [?]
Total: | 7.75808 |
Area: | 632.906 |
Solvation: | -8.06457 |
Coulombic: | -77.7868 |
Bond Count [?]
All: | 39 |
Single: | 34 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 494.525 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.89 |
LogP (Chemaxon): | 2.18 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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