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Chemical ID: 3965811

CCOc1nc2cccc(c2n1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)C(=O)OC(C)OC(=O)OC6CCCCC6

Chemical ID:

3965811

Name [?]:

1-cyclohexoxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzoimidazole-4-carboxylate

SMILES [?]:

CCOc1nc2cccc(c2n1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)C(=O)OC(C)OC(=O)OC6CCCCC6

InChi [?]:

InChI=1/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)

InChi Info:

AuxInfo=1/1/N:1,35,2,43,42,44,22,23,8,41,45,21,24,9,7,15,19,16,18,13,34,14,17,40,20,25,10,6,11,26,31,4,37,5,27,30,28,29,12,32,38,3,33,36,39/E:(5,6)(10,11)(16,17)(18,19)(35,36)(37,38)/rA:45cCCOCNCCCCCCNCCCCCCCCCCCCCCNNNNCOOCCOCOOCCCCCC/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;s4s11;s12;s13;s14;d15;s16;d17;d14s18;s17;s20;d21;s22;d23;d20s24;s25;s26;s27;d28;d26s29;s10;d31;s31;s33;s34;s34;s36;d37;s37;s39;s40;s41;s42;s43;s40s44;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₃H₃₄N₆O₆
All Atoms:	45
Heavy Atoms:	45
Chiral Atoms:	1

ZAP Information [?]

Total:	15.7451
Area:	841.477
Solvation:	-5.29186
Coulombic:	-87.2671

Bond Count [?]

All:	50
Single:	36
Double:	14
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	610.66
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	7.81
LogP (Chemaxon):	7.62

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value