Deoxy Big CHAP

Catalog	DGS86303233
CAS	86303-23-3
Structure
Synonyms	N,N-Bis[3-(D-gluconamido)propyl]deoxycholamide
IUPAC Name	(2R,3S,4R,5R)-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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]-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide
Molecular Weight	862.1
Molecular Formula	C42H75N3O15
InChI	InChI=1S/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1
InChI Key	OJSUWTDDXLCUFR-HGZMBBKESA-N
Melting Point	89-91 °C
Purity	>95%
Solubility	Soluble in water
Appearance	White powder
Aggregation Number	8-16
Average Micellar Weight	10500
Complexity	1350
Conductance	<200 μS (10% solution in water)
Critical Micelle Concentration	1.1-1.4 mM (25°C)
EC Number	635-520-2
Exact Mass	861.51981869
Formal Charge	0
Heavy Atom Count	60
Hydrogen Bond Acceptor Count	15
Hydrogen Bond Donor Count	14
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]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
Monoisotopic Mass	861.51981869
pH	5-8 (1% solution in water)
Rotatable Bond Count	22
Topological Polar Surface Area	321 Ų
XLogP3-AA	-2.1