Compound 381
  CheckMol                        TMF02:r0:m0
MF=C32H58N2O7S MW=614.88
 42 45  0 10  1               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -1.2951   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604    1.3189   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -0.7367   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.7604   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    0.0238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853    0.7842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1804    0.0475   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755    0.8079   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -1.2476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170   -1.2476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    0.0713   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0657    0.8317   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3608    0.0951   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6559    0.8555   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6440    2.3763   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9509    0.1188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2460    0.8792   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5411    0.1426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5293   -1.3545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8362    0.9030   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7412   -2.2337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2936   -2.2337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2026   -1.9129   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2659   -3.6595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0382   -0.7485   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7451   -3.6595   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6541   -0.4634   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2007   -3.0179   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2640   -4.7645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7254   -4.4437   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7887   -6.1903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7235   -5.5487   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3035   -6.4874   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7868   -7.2953   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2482   -6.9745   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1849   -5.2279   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1750   -4.0992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2463   -8.0795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1830   -6.3329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7077   -7.7587   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7057   -8.8637   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 20 22  1  0  1  0  0
 20 23  1  6  1  0  0
 22 24  1  0  1  0  0
 22 25  1  0  2  0  0
 22 26  1  6  0  0  0
 23 27  1  0  1  0  0
 24 28  1  1  0  0  0
 24 29  1  0  1  0  0
 30 25  1  1  1  0  0
 31 29  1  6  1  0  0
 30 32  1  0  1  0  0
 31 33  1  0  1  0  0
 32 34  1  1  0  0  0
 32 35  1  0  1  0  0
 33 36  1  0  2  0  0
 33 37  1  0  1  0  0
 33 38  1  6  0  0  0
 36 39  1  1  1  0  0
 37 40  1  0  1  0  0
 39 41  1  0  1  0  0
 41 42  1  1  0  0  0
 25 27  1  6  1  0  0
 30 31  1  0  2  0  0
 35 36  1  0  1  0  0
 40 41  1  0  1  0  0
M  CHG  1   4  -1
M  CHG  1   8   1
M  END

2D Structure

Chaps

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Chemical Name - Chaps
Mol Weight - 614.886
Smiles - C[C@H](CCC(NCCC[N+](C)(C)CCCS([O-])(=O)=O)=O)[C@@H](CC[C@H]1[C@@H]([C@H](C2)[C@@](C)(CC[C@H](C3)O)[C@@H]3C3)[C@@H]3O)[C@@]1(C)[C@H]2O

Property Name	Property Value
Mol Name	Chaps
Molweight	614.886
Monoisotopic Mass	614.396473
Clogp	-2.3377
Clogs	-3.694
H Acceptors	9
H Donors	4
Total Surface Area	450.77
Relative Psa	0.21971
Polar Surface Area	155.37
Druglikeness	-9.0218
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.57143
Molecular Flexibility	0.46811
Molecular Complexity	0.97507
Fragments	1
Non H Atoms	42
Non Ch Atoms	10
Electronegative Atoms	10
Stereo Centers	11
Rotatable Bonds	12
Rings Closures	4
Small Rings	4
Sp3 Atoms	37
Symmetric Atoms	2
Amides	1
Amines	1
Alkyl Amines	1
Acidic Oxygens	1
Smiles	C[C@H](CCC(NCCC[N+](C)(C)CCCS([O-])(=O)=O)=O)[C@@H](CC[C@H]1[C@@H]([C@H](C2)[C@@](C)(CC[C@H](C3)O)[C@@H]3C3)[C@@H]3O)[C@@]1(C)[C@H]2O
InChIKey	InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)
InChI	UMCMPZBLKLEWAF-RNRWRRDRSA-N

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1 — Chaps | 2 — Chaps