(2S,3R,4S,5S)-N-{3-[(4R)-N-(3-{[(2S,3R,4S,5S)-1,2,3,4,5,6-hexahydroxyhexylidene]amino}propyl)-4-[(1S,2S,5R,7R,9R,10R,11R,14S,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanamido]propyl}-2,3,4,5,6-pentahydroxyhexanimidic acid

• ChemBase ID: 103585
• Molecular Formular: C42H75N3O16
• Molecular Mass: 878.0554
• Monoisotopic Mass: 877.51473334
• SMILES: C[C@H](CCC(=O)N(CCC/N=C(/[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)\O)CCC/N=C(/[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)\O)[C@@H]1CC[C@@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@@H]1C[C@H]3O)O
• Canonical SMILES: OC[C@@H]([C@@H]([C@H]([C@@H](/C(=N/CCCN(C(=O)CC[C@H]([C@@H]1CC[C@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@@H]2[C@]1(C)CC[C@H](C2)O)C)CCC/N=C(/[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)\O)/O)O)O)O)O
• 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
• InChIKey: ZWEVPYNPHSPIFU-LOBGNXFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S)-N-{3-[(4R)-N-(3-{[(2S,3R,4S,5S)-1,2,3,4,5,6-hexahydroxyhexylidene]amino}propyl)-4-[(1S,2S,5R,7R,9R,10R,11R,14S,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanamido]propyl}-2,3,4,5,6-pentahydroxyhexanimidic acid
• IUPAC Traditional name: (2S,3R,4S,5S)-N-{3-[(4R)-N-(3-{[(2S,3R,4S,5S)-1,2,3,4,5,6-hexahydroxyhexylidene]amino}propyl)-4-[(1S,2S,5R,7R,9R,10R,11R,14S,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanamido]propyl}-2,3,4,5,6-pentahydroxyhexanimidic acid
• Synonyms: N,N'-Bis(3-D-glucon-amidopropyl)cholamide; BIGCHAP

Database IDs

• CAS Number: 86303-22-2
• PubChem SID: 162090923
• PubChem CID: 71299689

CALCULATED PROPERTIES

• Acid pKa: 5.1332192
• H Acceptors: 18
• H Donor: 15
• LogD (pH = 5.5): -5.925826
• LogD (pH = 7.4): -9.164698
• Log P: -5.4428525
• Molar Refractivity: 219.2209 cm^3
• Polarizability: 87.10316 Å^3
• Polar Surface Area: 348.48 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Desiccate, Store Under Nitrogen

DETAILS

MP Biomedicals - 02152290

Non-ionic detergent useful for anion exchange chromatography.