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Chemical ID: 7080197
Chemical ID:
7080197
Name [?]:
None
SMILES [?]:
CCCCCOc1ccc(cc1OCC)C2c3c(=O)c4ccccc4oc3C(=O)N2CCOC
InChi [?]:
InChI=1/C27H31NO6/c1-4-6-9-15-33-21-13-12-18(17-22(21)32-5-2)24-23-25(29)19-10-7-8-11-20(19)34-26(23)27(30)28(24)14-16-31-3/h7-8,10-13,17,24H,4-6,9,14-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,15,34,2,14,3,22,23,4,21,24,9,8,31,5,32,11,10,20,25,7,12,17,16,18,27,28,30,19,29,33,13,6,26/rA:34cCCCCCOCCCCCCOCCCCCOCCCCCCOCCONCCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s14;s10;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;d17s26;s27;d28;s16s28;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31NO6 |
All Atoms: | 65 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0093 |
Area: | 729.263 |
Solvation: | -7.2223 |
Coulombic: | -58.2791 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 465.538 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.13 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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