9-(2-carboxy-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl)-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid

• ChemBase ID: 112019
• Molecular Formular: C42H38O20
• Molecular Mass: 862.73912
• Monoisotopic Mass: 862.19564362
• SMILES: O=C(O)c1cc(O)c2C(=O)c3c(cccc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(c2c1)C1c2c(c(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)ccc2)C(=O)c2c1cc(C(=O)O)cc2O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3C3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25?,26?,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1
• InChIKey: IPQVTOJGNYVQEO-JLDSCGAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-carboxy-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl)-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid
• IUPAC Traditional name: sennosides
• Synonyms: SENNOSIDE A AND B

Database IDs

• CAS Number: 81-27-6
• PubChem SID: 162097151
• PubChem CID: 656822

CALCULATED PROPERTIES

• Acid pKa: 3.226634
• H Acceptors: 20
• H Donor: 12
• LogD (pH = 5.5): -2.741964
• LogD (pH = 7.4): -5.5517898
• Log P: 1.1882374
• Molar Refractivity: 205.4432 cm^3
• Polarizability: 79.96686 Å^3
• Polar Surface Area: 347.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 212°C

DETAILS

MP Biomedicals - 05222221

MP Biomedicals Rare Chemical collection