Chem 14710 Tetrakisethoxycarbonylmethyl 14710 Tetraazacyclododecane D

Compound 412
  CheckMol                        TMF02:r0:m0
MF=C24H44N4O8 MW=516.63
 36 36  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    1.5231   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783    2.2847   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    2.2847   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703    1.5503   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519    1.5503   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    2.3119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710    2.3119   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655    0.0544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902    1.5775   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -0.6800   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038    0.0816   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871   -2.1759   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6229   -0.6528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118   -0.6528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655   -2.7063   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -2.9103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6365   -2.1487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982   -2.3663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110   -2.0263   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088   -4.4062   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4806   -2.7471   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998   -3.1551   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295   -3.2095   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -5.1406   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -5.1406   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582   -4.3926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -4.3926   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695   -6.6365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6773   -5.1270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -5.1270   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615   -7.3709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9964   -4.3654   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6909   -6.6229   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0100   -7.3573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0236   -8.8532   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  1  0  0
  6  9  1  0  1  0  0
  8 10  1  0  1  0  0
  9 11  1  0  1  0  0
 10 12  1  0  1  0  0
 11 13  1  0  1  0  0
 12 14  1  0  1  0  0
 12 15  1  0  0  0  0
 13 16  1  0  1  0  0
 13 17  1  0  0  0  0
 14 18  1  0  1  0  0
 15 19  1  0  0  0  0
 16 20  1  0  1  0  0
 17 21  1  0  0  0  0
 18 22  1  0  1  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 20 22  1  0  1  0  0
M  END

1,4,7,10-Tetrakis[(ethoxycarbonyl)methyl]-1,4,7,10

₹ 0.00 0.00

Chemical Name - 1,4,7,10-Tetrakis[(ethoxycarbonyl)methyl]-1,4,7,10-tetraazacyclododecane
Mol Weight - 516.633
Smiles - CCOC(CN1CCN(CC(OCC)=O)CCN(CC(OCC)=O)CCN(CC(OCC)=O)CC1)=O

Property Name	Property Value
Mol Name	1,4,7,10-Tetrakis[(ethoxycarbonyl)methyl]-1,4,7,10-tetraazacyclododecane
Molweight	516.633
Monoisotopic Mass	516.315916
Clogp	-1.344
Clogs	0.966
H Acceptors	12
Total Surface Area	421.4
Relative Psa	0.2524
Polar Surface Area	118.16
Druglikeness	-3.2377
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.47222
Molecular Flexibility	0.59891
Molecular Complexity	0.71389
Fragments	1
Non H Atoms	36
Non Ch Atoms	12
Electronegative Atoms	12
Rotatable Bonds	16
Rings Closures	1
Sp3 Atoms	28
Symmetric Atoms	28
Amines	4
Alkyl Amines	4
Basic Nitrogens	4
Smiles	CCOC(CN1CCN(CC(OCC)=O)CCN(CC(OCC)=O)CCN(CC(OCC)=O)CC1)=O
InChIKey	InChI=1S/C24H44N4O8/c1-5-33-21(29)17-25-9-11-26(18-22(30)34-6-2)13-15-28(20-24(32)36-8-4)16-14-27(12-10-25)19-23(31)35-7-3/h5-20H2,1-4H3
InChI	SHXTUKRRXWXLMI-UHFFFAOYSA-N

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1 - 1,4,7,10-Tetrakis[(ethoxycarbonyl)methyl]-1,4,7,10-tetraazacyclododecane
2 - 1,4,7,10-Tetrakis[(ethoxycarbonyl)methyl]-1,4,7,10-tetraazacyclododecane

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1,4,7,10-Tetrakis[(ethoxycarbonyl)methyl]-1,4,7,10