AG00ID8Q

82473-24-3 | 3-[dimethyl-[3-[[(4R)-4-[(3R,5S,7R,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]-2-hydroxypropane-1-sulfonate

AG00ID8Q

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CAS Number	82473-24-3
Catalog Number	AG00ID8Q(AGN-PC-00EJ3U)
Chemical Name	3-[dimethyl-[3-[[(4R)-4-[(3R,5S,7R,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]-2-hydroxypropane-1-sulfonate
IUPAC Name	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]-2-hydroxypropane-1-sulfonate
InChI	InChI=1S/C32H58N2O8S/c1-20(7-10-29(39)33-13-6-14-34(4,5)18-23(36)19-43(40,41)42)24-8-9-25-30-26(17-28(38)32(24,25)3)31(2)12-11-22(35)15-21(31)16-27(30)37/h20-28,30,35-38H,6-19H2,1-5H3,(H-,33,39,40,41,42)/t20-,21+,22-,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
InChI Key	GUQQBLRVXOUDTN-XOHPMCGNSA-N
MDL Number	MFCD00081079
Molecular Formula	C32H58N2O8S
Molecular Weight	630.8765
SMILES	[H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCCC[N+](C)(C)CC(O)CS([O-])(=O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C
Synonyms	3-((3-cholamidopropyl)dimethylammonio)-2-hydroxy-1-propane sulfonate, chapso, chapso, 82473-24-3, MFCD00081079, CHAPS Hydroxy analog, 3-[(3-Cholamidopropyl)dimethylammonio]-2-hydroxy-1-propanesulfonate, CHAPSO, BioXtra, AC1L3U2M, SCHEMBL594591, 3-([3-Cholamidopropyl]dimethylammonio)-2-hydroxy-1-propanesulfonate, CHAPSO, >=98%, GUQQBLRVXOUDTN-XOHPMCGNSA-N, ZX-AFC000463, 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]-2-hydroxypropane-1-sulfonate, 3-((3-Cholamidopropyl)dimethylammonio)-2-hydroxy-1-propane sulfonate, AKOS025286002, AN-36192, AS-35189, CHAPSO, Vetec(TM) reagent grade, >=98%, ST24046301, C-56726, 3-[(3-Cholamidopropyl)-dimethyl-ammonio]-2-hydroxy-1-propane sulfonate, 1-Propanaminium, 2-hydroxy-N,N-dimethyl-3-sulfo-N-(3-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)propyl)-, hydroxide, inner salt, 3-[(3-micro degrees .+/-u>>u) paragraph signthorn(1/4)x>>u degrees +/->>u]-2-oC>>u-1-+/-u>>CEaAUNI, 3-[dimethyl({3-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanamido]propyl})ammonio]-2-hydroxypropane-1-sulfonate, 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]ammonio]-2-hydroxy-propane-1-sulfonate, UNII-V9N9RGA14M, V9N9RGA14M, C32H58N2O8S, Chapso 96% for biochemistry 1gm, AR-1F1188, C32-H58-N2-O8-S, CID122145, 1-Propanaminium, 2-hydroxy-N,N-dimethyl-3-sulfo-N-[3-[[(3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]propyl]-, inner salt, 3-[dimethyl(3-{[(3|A,5|A,7|A,12|A)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)ammonio]-2-hydroxypropane-1-sulfonate, 87084-99-9,

Complexity	1070
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	11
Defined Bond Stereocenter Count	0
Exact Mass	630.391g/mol
Formal Charge	0
Heavy Atom Count	43
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	5
Isotope Atom Count	0
Molecular Weight	630.882g/mol
Monoisotopic Mass	630.391g/mol
Rotatable Bond Count	11
Topological Polar Surface Area	176A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	1.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302+H312+H332-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

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