{[(2R,3S,4S,5R,6S)-6-{[(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,17R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(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}-3,4,5-trihydroxyoxan-2-yl]methoxy}sulfonic acid

• ChemBase ID: 157579
• Molecular Formular: C46H74O20S
• Molecular Mass: 979.13276
• Monoisotopic Mass: 978.44941577
• SMILES: CC(=C[C@@H]1COC23C[C@]4(CO2)[C@@H]([C@H]3[C@@]1(C)O)CC[C@H]1[C@]4(CC[C@@H]2[C@@]1(CC[C@@H](C2(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)COS(=O)(=O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)C)C)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](COS(=O)(=O)O)[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@@]31COC1(C3)[C@@H]2[C@@](C)(O)[C@@H](CO1)C=C(C)C)C)C
• InChI: InChI=1S/C46H74O20S/c1-21(2)14-22-16-59-46-19-45(20-60-46)23(37(46)44(22,7)54)8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,45)6)64-40-36(66-38-33(52)30(49)25(15-47)62-38)35(24(48)17-58-40)65-39-34(53)32(51)31(50)26(63-39)18-61-67(55,56)57/h14,22-40,47-54H,8-13,15-20H2,1-7H3,(H,55,56,57)/t22-,23-,24+,25+,26-,27+,28-,29+,30+,31-,32+,33-,34-,35+,36-,37+,38+,39+,40+,42+,43-,44+,45+,46?/m1/s1
• InChIKey: SKFWOYHZBNAJGA-VLNRPALJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3S,4S,5R,6S)-6-{[(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,17R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(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}-3,4,5-trihydroxyoxan-2-yl]methoxy}sulfonic acid
• IUPAC Traditional name: [(2R,3S,4S,5R,6S)-6-{[(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,17R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(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}-3,4,5-trihydroxyoxan-2-yl]methoxysulfonic acid
• Synonyms: Pseudojujubogenin 3-O-[α-L-arabinofuranosyl-(1→2)-[6-O-sulfo-β-D-glucopyranosyl-(1→3)]-α-L-arabinopyranoside]; Bacopaside I

Database IDs

• CAS Number: 382148-47-2
• PubChem SID: 162251716
• PubChem CID: 71312546

CALCULATED PROPERTIES

• Acid pKa: -2.0104666
• H Acceptors: 19
• H Donor: 9
• LogD (pH = 5.5): -1.6230018
• LogD (pH = 7.4): -1.6230178
• Log P: -1.1057752
• Molar Refractivity: 230.3467 cm^3
• Polarizability: 94.915276 Å^3
• Polar Surface Area: 299.28 Å^2
• Rotatable Bonds: 11
• 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): C46H74O20S