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Chemical ID: 4567460
Chemical ID:
4567460
Name [?]:
N-[3-(2,2-dimethyltetrahydropyran-4-yl)-3-phenyl-propyl]-3-(4-isopropoxyphenyl)-4-methyl-pentanamide
SMILES [?]:
CC(C)C(CC(=O)NCCC(c1ccccc1)C2CCOC(C2)(C)C)c3ccc(cc3)OC(C)C
InChi [?]:
InChI=1/C31H45NO3/c1-22(2)29(25-12-14-27(15-13-25)35-23(3)4)20-30(33)32-18-16-28(24-10-8-7-9-11-24)26-17-19-34-31(5,6)21-26/h7-15,22-23,26,28-29H,16-21H2,1-6H3,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,3,34,35,24,25,15,14,16,13,17,27,31,28,30,10,19,9,20,5,23,2,33,12,26,18,29,11,4,6,22,8,7,21,32/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/rA:35cCCCCCCONCCCCCCCCCCCCOCCCCCCCCCCOCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s11;s18;s19;s20;s21;s18s22;s22;s22;s4;s26;d27;s28;d29;d26s30;s29;s32;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H45NO3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 14.4571 |
Area: | 776.158 |
Solvation: | -4.94684 |
Coulombic: | -39.4995 |
Bond Count [?]
All: | 37 |
Single: | 30 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 479.694 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 7.31 |
LogP (Chemaxon): | 6.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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