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Chemical ID: 7351713
Chemical ID:
7351713
Name [?]:
None
SMILES [?]:
COc1cc(cc(c1OC)OC)C2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)Cc6ccc7c(c6)OCO7
InChi [?]:
InChI=1/C31H29N3O7/c1-37-25-11-18(12-26(38-2)30(25)39-3)29-28-20(19-6-4-5-7-21(19)32-28)13-22-31(36)33(15-27(35)34(22)29)14-17-8-9-23-24(10-17)41-16-40-23/h4-12,22,29,32H,13-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,18,19,17,20,34,35,38,4,6,23,32,28,40,33,5,16,15,21,24,36,37,3,7,26,14,13,8,30,22,29,25,27,31,2,11,9,41,39/E:(1,2)(11,12)(25,26)(37,38)/rA:41cCOCCCCCCOCOCCCCCCCCCCNCCNCOCNCOCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;d14;s15;s16;d17;s18;d19;d16s20;s14s21;s15;s23;s13s24;s25;d26;s26;s28;s24s29;d30;s29;s32;s33;d34;s35;d36;d33s37;s37;s39;s36s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H29N3O7 |
All Atoms: | 70 |
Heavy Atoms: | 41 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.01212 |
Area: | 752.419 |
Solvation: | -9.79834 |
Coulombic: | -82.5104 |
Bond Count [?]
All: | 47 |
Single: | 35 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 555.578 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 2.75 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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