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Chemical ID: 4571254
Chemical ID:
4571254
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)CCN2CC(=O)N3C(C2=O)Cc4c5ccccc5[nH]c4C3CCc6ccccc6
InChi [?]:
InChI=1/C32H33N3O4/c1-38-28-15-13-22(18-29(28)39-2)16-17-34-20-30(36)35-26(14-12-21-8-4-3-5-9-21)31-24(19-27(35)32(34)37)23-10-6-7-11-25(23)33-31/h3-11,13,15,18,26-27,33H,12,14,16-17,19-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,37,36,38,25,26,35,39,24,27,33,5,32,4,11,12,7,21,14,34,6,23,22,28,31,18,3,8,15,30,19,29,13,17,16,20,2,9/E:(4,5)(8,9)/rA:39cCOCCCCCCOCCCNCCONCCOCCCCCCCCNCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;d15;s15;s17;s13s18;d19;s18;s21;s22;s23;d24;s25;d26;d23s27;s28;d22s29;s17s30;s31;s32;s33;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H33N3O4 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.1451 |
Area: | 758.155 |
Solvation: | -6.80881 |
Coulombic: | -61.1749 |
Bond Count [?]
All: | 44 |
Single: | 32 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 523.622 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.13 |
LogP (Chemaxon): | 4.48 |
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.
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