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Chemical ID: 4567606
Chemical ID:
4567606
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1OCC)c2c3cc(ccc3n4c2-c5cc(c(cc5CC4)OCC)OCC)OC
InChi [?]:
InChI=1/C31H35NO5/c1-6-34-26-13-10-21(17-27(26)35-7-2)30-24-18-22(33-5)11-12-25(24)32-15-14-20-16-28(36-8-3)29(37-9-4)19-23(20)31(30)32/h10-13,16-19H,6-9,14-15H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,12,32,35,37,2,11,31,34,6,17,18,5,28,29,26,8,15,23,27,7,16,22,14,19,4,9,25,24,13,21,20,36,3,10,30,33/rA:37nCCOCCCCCCOCCCCCCCCCNCCCCCCCCCOCCOCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;s14;d15;s16;d17;d14s18;s19;d13s20;s21;s22;d23;s24;d25;d22s26;s27;s20s28;s25;s30;s31;s24;s33;s34;s16;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H35NO5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.10881 |
Area: | 726.545 |
Solvation: | -9.05482 |
Coulombic: | -42.5 |
Bond Count [?]
All: | 41 |
Single: | 31 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 501.613 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.87 |
LogP (Chemaxon): | 5.92 |
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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