3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate

Catalog Number	ACM75621033
CAS	75621-03-3
Structure
Synonyms	N,N-Dimethyl-N-(3-sulfonatopropyl)-3-[(3α,7α,12α-trihydroxy-24-oxo-5β-cholan-24-yl)amino]propylaminium
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]propane-1-sulfonate
Molecular Weight	614.9
Molecular Formula	C32H58N2O7S
Canonical SMILES	CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
InChI	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
InChI Key	UMCMPZBLKLEWAF-BCTGSCMUSA-N
Melting Point	156-158 °C
Purity	98%+
Complexity	1030
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	11
Exact Mass	614.39647337
Heavy Atom Count	42
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	4
Isomeric SMILES	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
Monoisotopic Mass	614.39647337
Physical State	Crystalline powder
Rotatable Bond Count	11
Topological Polar Surface Area	155 Ų

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3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate (75621-03-3)

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