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Chemical ID: 4576018
Chemical ID:
4576018
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)CCN2C(c3c(=O)c4ccccc4oc3C2=O)c5ccc(c(c5)OC)OC
InChi [?]:
InChI=1/C28H25NO6/c1-32-19-11-8-17(9-12-19)14-15-29-25(18-10-13-22(33-2)23(16-18)34-3)24-26(30)20-6-4-5-7-21(20)35-27(24)28(29)31/h4-13,16,25H,14-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,35,33,18,19,17,20,5,7,27,4,8,28,9,10,31,6,26,3,16,21,29,30,13,12,14,23,24,11,15,25,2,34,32,22/E:(8,9)(11,12)/rA:35cCOCCCCCCCCNCCCOCCCCCCOCCOCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;d13s22;s11s23;d24;s12;s26;d27;s28;d29;d26s30;s30;s32;s29;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H25NO6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.10586 |
Area: | 691.23 |
Solvation: | -8.1749 |
Coulombic: | -56.8757 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 471.501 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.76 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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