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Chemical ID: 7080554
Chemical ID:
7080554
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4ccc(c(c4)OC)OCC(C)C)CCCOC
InChi [?]:
InChI=1/C27H31NO6/c1-16(2)15-33-21-10-8-18(14-22(21)32-5)24-23-25(29)19-13-17(3)7-9-20(19)34-26(23)27(30)28(24)11-6-12-31-4/h7-10,13-14,16,24H,6,11-12,15H2,1-5H3
InChi Info:
AuxInfo=1/0/N:28,29,1,34,24,31,3,18,4,19,30,32,7,22,26,27,2,17,6,5,20,21,10,16,8,11,13,15,9,14,33,23,25,12/E:(1,2)/rA:34cCCCCCCCCOCCOCONCCCCCCCOCOCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;d13;s13;s10s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;s26;s27;s27;s15;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31NO6 |
All Atoms: | 65 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1595 |
Area: | 725.757 |
Solvation: | -7.98446 |
Coulombic: | -56.9477 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 465.538 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.66 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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