Chemical ID: 5702921

c1ccc(cc1)CC(C(=O)Oc2ccc(cc2)c3coc4cc(cc(c4c3=O)O)OC(=O)C(Cc5ccccc5)[NH3+])[NH3+]
Chemical ID:
5702921
Name [?]:
[1-[3-[4-(2-azaniumyl-3-phenyl-propanoyl)oxyphenyl]-5-hydroxy-4-oxo-chromen-7-yl]oxycarbonyl-2-phenyl-ethyl]ammonium
SMILES [?]:
c1ccc(cc1)CC(C(=O)Oc2ccc(cc2)c3coc4cc(cc(c4c3=O)O)OC(=O)C(Cc5ccccc5)[NH3+])[NH3+]
InChi [?]:
InChI=1/C33H28N2O7/c34-26(15-20-7-3-1-4-8-20)32(38)41-23-13-11-22(12-14-23)25-19-40-29-18-24(17-28(36)30(29)31(25)37)42-33(39)27(35)16-21-9-5-2-6-10-21/h1-14,17-19,26-27,36H,15-16,34-35H2/p+2
InChi Info:
AuxInfo=1/1/N:1,38,2,6,37,39,3,5,36,40,14,16,13,17,7,34,24,22,19,4,35,15,12,23,18,8,33,25,21,26,27,9,31,42,41,29,28,10,32,20,11,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:42cCCCCCCCCCOOCCCCCCCCOCCCCCCCOOOCOCCCCCCCCN+N+/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;d18;s19;s20;s21;d22;s23;d24;d21s25;s18s26;d27;s25;s23;s30;d31;s31;s33;s34;s35;d36;s37;d38;d35s39;s33;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C33H30N2O7+2
All Atoms:42
Heavy Atoms:42
Chiral Atoms:2
ZAP Information [?]
Total:-69.4981
Area:853.97
Solvation:-90.8473
Coulombic:30.4016
Bond Count [?]
All:46
Single:30
Double:16
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:566.601
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:4.43
LogP (Chemaxon):4.84

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