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Chemical ID: 4559069
Chemical ID:
4559069
Name [?]:
None
SMILES [?]:
CCC1CN2CCc3cc(c(cc3C2CC1CC4c5cc(c(cc5CCN4)OC)OC)OC)OC
InChi [?]:
InChI=1/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,29,35,31,33,2,25,7,26,6,17,15,23,9,20,12,4,3,24,8,16,19,13,18,14,22,10,21,11,27,5,28,34,30,32/rA:35cCCCCNCCCCCCCCCCCCCCCCCCCCCNOCOCOCOC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s5s13;s14;s3s15;s16;s17;s18;s19;d20;s21;d22;d19s23;s24;s25;s18s26;s22;s28;s21;s30;s11;s32;s10;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H40N2O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 8.74939 |
Area: | 704.959 |
Solvation: | -8.87459 |
Coulombic: | -42.062 |
Bond Count [?]
All: | 39 |
Single: | 33 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 480.639 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.08 |
LogP (Chemaxon): | 3.97 |
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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