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Chemical ID: 7080781
Chemical ID:
7080781
Name [?]:
None
SMILES [?]:
CC(C)CCOc1ccc(cc1OC)C2c3c(=O)c4ccccc4oc3C(=O)N2CCc5ccccc5
InChi [?]:
InChI=1/C31H31NO5/c1-20(2)16-18-36-25-14-13-22(19-26(25)35-3)28-27-29(33)23-11-7-8-12-24(23)37-30(27)31(34)32(28)17-15-21-9-5-4-6-10-21/h4-14,19-20,28H,15-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,14,35,34,36,21,22,33,37,20,23,9,8,31,4,30,5,11,2,32,10,19,24,7,12,16,15,17,26,27,29,18,28,13,6,25/E:(1,2)(5,6)(9,10)/rA:37cCCCCCOCCCCCCOCCCCOCCCCCCOCCONCCCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s10;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s24;d16s25;s26;d27;s15s27;s29;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H31NO5 |
All Atoms: | 68 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5825 |
Area: | 767.34 |
Solvation: | -6.60096 |
Coulombic: | -51.9937 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 497.582 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.71 |
LogP (Chemaxon): | 5.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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