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Chemical ID: 4559936
Chemical ID:
4559936
Name [?]:
None
SMILES [?]:
CC1(C2CCC(OC2c3ccccc3O1)(C)C#CCN(Cc4ccccc4)Cc5ccccc5)C
InChi [?]:
InChI=1/C32H35NO2/c1-31(2)28-19-21-32(3,35-30(28)27-17-10-11-18-29(27)34-31)20-12-22-33(23-25-13-6-4-7-14-25)24-26-15-8-5-9-16-26/h4-11,13-18,28,30H,19,21-24H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,35,16,25,32,24,26,31,33,11,12,18,23,27,30,34,10,13,4,17,5,19,21,28,22,29,9,3,14,8,2,6,20,15,7/E:(1,2)(4,5)(6,7,8,9)(13,14,15,16)(23,24)(25,26)/rA:35cCCCCCCOCCCCCCCOCCCCNCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;d10;s11;d12;d9s13;s2s14;s6;s6;t17;s18;s19;s20;s21;s22;d23;s24;d25;d22s26;s20;s28;s29;d30;s31;d32;d29s33;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H35NO2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 12.9826 |
Area: | 692.409 |
Solvation: | -4.32764 |
Coulombic: | -27.1892 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 465.626 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.97 |
LogP (Chemaxon): | 6.37 |
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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