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Chemical ID: 7080790
Chemical ID:
7080790
Name [?]:
None
SMILES [?]:
CC(C)CCOc1cccc(c1)C2c3c(=O)c4ccccc4oc3C(=O)N2CCc5ccccc5
InChi [?]:
InChI=1/C30H29NO4/c1-20(2)16-18-34-23-12-8-11-22(19-23)27-26-28(32)24-13-6-7-14-25(24)35-29(26)30(33)31(27)17-15-21-9-4-3-5-10-21/h3-14,19-20,27H,15-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,33,32,34,19,20,9,31,35,10,8,18,21,29,4,28,5,12,2,30,11,7,17,22,14,13,15,24,25,27,16,26,6,23/E:(1,2)(4,5)(9,10)/rA:35cCCCCCOCCCCCCCCCOCCCCCCOCCONCCCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d14s23;s24;d25;s13s25;s27;s28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H29NO4 |
All Atoms: | 64 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.7868 |
Area: | 731.496 |
Solvation: | -4.50061 |
Coulombic: | -45.8961 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 467.556 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.06 |
LogP (Chemaxon): | 5.97 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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