Bigchap

• CAS: 86303-22-2
• Catalog Number: ACM86303222
• Category: Other Products
• Molecular Weight: 878.1
• Molecular Formula: C42H75N3O16
• 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
• 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
• Density: 1.368 g/cm³
• Solubility: Soluble in water
• Appearance: Fine colorless crystals
• Complexity: 1380
• 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