CPS

3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE

Created:	1999-07-08
Last modified:	2020-06-05

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100 entries where CPS is found as a standalone ligand2 entries where CPS is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	100
Chiral Atom Count	11
Bond Count	103
Aromatic Bond Count	0

2D diagram of CPS

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Chemical Component Summary
Name	3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE
Synonyms	CHAPS
Systematic Name (OpenEye OEToolkits)	3-[dimethyl-[3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azaniumyl]propane-1-sulfonate
Formula	C₃₂ H₅₈ N₂ O₇ S
Molecular Weight	614.877
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-]S(=O)(=O)CCC[N+](C)(C)CCCNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C
SMILES	CACTVS	3.341	C[CH](CCC(=O)NCCC[N+](C)(C)CCC[S]([O-])(=O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C
SMILES	OpenEye OEToolkits	1.5.0	CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Canonical SMILES	CACTVS	3.341	C[C@H](CCC(=O)NCCC[N+](C)(C)CCC[S]([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI	InChI	1.03	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)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
InChIKey	InChI	1.03	UMCMPZBLKLEWAF-BCTGSCMUSA-N

Related Resource References

Resource Name	Reference
PubChem	107670
ChEMBL	CHEMBL450950
ChEBI	CHEBI:1418

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