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Chemical ID: 7080491
Chemical ID:
7080491
Name [?]:
None
SMILES [?]:
CCCCCOc1ccc(cc1OCC)C2c3c(=O)c4ccccc4oc3C(=O)N2CCCOC
InChi [?]:
InChI=1/C28H33NO6/c1-4-6-9-17-34-22-14-13-19(18-23(22)33-5-2)25-24-26(30)20-11-7-8-12-21(20)35-27(24)28(31)29(25)15-10-16-32-3/h7-8,11-14,18,25H,4-6,9-10,15-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,15,35,2,14,3,22,23,4,32,21,24,9,8,31,33,5,11,10,20,25,7,12,17,16,18,27,28,30,19,29,34,13,6,26/rA:35cCCCCCOCCCCCCOCCCCCOCCCCCCOCCONCCCOC/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;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H33NO6 |
All Atoms: | 68 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2058 |
Area: | 764.476 |
Solvation: | -7.90614 |
Coulombic: | -57.7267 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 479.565 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.49 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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