(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 157580
• Molecular Formular: C46H74O17
• Molecular Mass: 899.06956
• Monoisotopic Mass: 898.49260091
• SMILES: CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]43C[C@@]2(O1)OC4)C)(C)C)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)C)(C)O)C
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]31CO[C@]1(C3)[C@@H]2[C@@](C)(O)C[C@@H](O1)C=C(C)C)C)C
• InChI: InChI=1S/C46H74O17/c1-21(2)14-22-15-44(7,55)37-23-8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,6)45(23)19-46(37,63-22)57-20-45)60-40-36(62-38-33(53)31(51)26(17-48)59-38)35(24(49)18-56-40)61-39-34(54)32(52)30(50)25(16-47)58-39/h14,22-40,47-55H,8-13,15-20H2,1-7H3/t22-,23+,24-,25+,26-,27-,28+,29-,30+,31-,32-,33+,34+,35-,36+,37-,38-,39-,40-,42-,43+,44-,45-,46-/m0/s1
• InChIKey: RANQPHKSRUUPKK-GPUGMLHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0^1,^1^4.0^2,^1^1.0^5,^1^0.0^1^5,^2^0]tricosan-7-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0^1,^1^4.0^2,^1^1.0^5,^1^0.0^1^5,^2^0]tricosan-7-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: Jujubogenin 3-O-[β-D-glucopyranosyl-(1→3)-[α-L-arabinofuranosyl-(1→2)]-α-L-arabinopyranoside]; Jujubogenin isomer of bacopasaponin C; Bacopaside X

Database IDs

• CAS Number: 94443-88-6
• PubChem SID: 162251717
• PubChem CID: 10629555

CALCULATED PROPERTIES

• Acid pKa: 11.923153
• H Acceptors: 17
• H Donor: 9
• LogD (pH = 5.5): 0.86952066
• LogD (pH = 7.4): 0.86950785
• Log P: 0.86952084
• Molar Refractivity: 220.1263 cm^3
• Polarizability: 90.04726 Å^3
• Polar Surface Area: 255.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥95% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C46H74O17