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Catalog	DGS86303222
CAS	86303-22-2
Structure
Synonyms	N,N-Bis[3-(D-gluconamido)propyl]cholamide
IUPAC Name	(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[3-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl-[(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]hexanamide
Molecular Weight	878.1
Molecular Formula	C42H75N3O16
InChI	InChI=1S/C42H75N3O16/c1-21(24-7-8-25-32-26(18-30(52)42(24,25)3)41(2)11-10-23(48)16-22(41)17-27(32)49)6-9-31(53)45(14-4-12-43-39(60)37(58)35(56)33(54)28(50)19-46)15-5-13-44-40(61)38(59)36(57)34(55)29(51)20-47/h21-30,32-38,46-52,54-59H,4-20H2,1-3H3,(H,43,60)(H,44,61)/t21-,22+,23-,24-,25+,26+,27-,28-,29-,30+,32+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1
InChI Key	ZWEVPYNPHSPIFU-AUGHYPCGSA-N
Boiling Point	1191.3±65.0 °C (Predicted)
Melting Point	136-145 °C
Purity	>99%
Density	1.368 g/cm³
Solubility	Soluble in water
Appearance	Fine colorless crystals
Aggregation Number	10
Average Micellar Weight	8800
Complexity	1380
Conductance	<100 μS (10% solution in water)
Critical Micelle Concentration	3.4 mM (25°C)
EC Number	689-123-4
Exact Mass	877.51473331
Formal Charge	0
Heavy Atom Count	61
Hydrogen Bond Acceptor Count	16
Hydrogen Bond Donor Count	15
Isomeric SMILES	C[C@H](CCC(=O)N(CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)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	877.51473331
pH	5-8 (1% solution in water)
pKa	12.15±0.20 (Predicted)
Rotatable Bond Count	22
Topological Polar Surface Area	342 Ų
XLogP3-AA	-3.5