Chemical ID: 7166617

CCOC(=O)c1c(oc2c1c(c(c3c2cccc3)O)C(c4ccccc4)[NH+]5CCOCC5)C
Chemical ID:
7166617
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c(oc2c1c(c(c3c2cccc3)O)C(c4ccccc4)[NH+]5CCOCC5)C
InChi [?]:
InChI=1/C27H27NO5/c1-3-32-27(30)21-17(2)33-26-20-12-8-7-11-19(20)25(29)23(22(21)26)24(18-9-5-4-6-10-18)28-13-15-31-16-14-28/h4-12,24,29H,3,13-16H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,33,2,24,23,25,17,16,22,26,18,15,28,32,29,31,7,21,13,14,6,10,11,20,12,9,4,27,19,5,30,3,8/E:(5,6)(9,10)(13,14)(15,16)/rA:33cCCOCOCCOCCCCCCCCCCOCCCCCCCN+CCOCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6s9;d10;s11;d12;d9s13;s14;d15;s16;s13d17;s12;s11;s20;s21;d22;s23;d24;d21s25;s20;s27;s28;s29;s30;s27s31;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H28NO5+
All Atoms:61
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:-14.1913
Area:613.523
Solvation:-29.5294
Coulombic:-23.5484
Bond Count [?]
All:37
Single:27
Double:10
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:446.515
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:4.36
LogP (Chemaxon):4.64

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue