3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

• ChemBase ID: 126752
• Molecular Formular: C32H38O20
• Molecular Mass: 742.63212
• Monoisotopic Mass: 742.19564362
• SMILES: Oc1cc(O)c2c(=O)c(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@](O)(CO)CO4)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)c(c3ccc(O)c(O)c3)oc2c1
• Canonical SMILES: OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C32H38O20/c1-10-19(38)22(41)24(43)29(48-10)46-7-17-20(39)23(42)27(52-31-28(44)32(45,8-33)9-47-31)30(50-17)51-26-21(40)18-15(37)5-12(34)6-16(18)49-25(26)11-2-3-13(35)14(36)4-11/h2-6,10,17,19-20,22-24,27-31,33-39,41-45H,7-9H2,1H3/t10-,17+,19-,20+,22+,23-,24+,27+,28-,29+,30-,31-,32+/m0/s1
• InChIKey: UPVDFUGORYNXMW-VCKCKQTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• Synonyms: 3-[(O-D-apio-β-D-furanosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→6)]-β-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one; Quercetin 3-O-b-d-apiofuranosyl-(1→2)-[a-l-rhamnopyranosyl-(1→6)]-b-d-glucopyranoside; CTN-986

Database IDs

• CAS Number: 63947-67-1
• PubChem SID: 162221080
• PubChem CID: 44259159
• Wikipedia Title: CTN-986

CALCULATED PROPERTIES

• Acid pKa: 6.433959
• H Acceptors: 20
• H Donor: 12
• LogD (pH = 5.5): -2.14526
• LogD (pH = 7.4): -2.14526
• Log P: -2.14526
• Molar Refractivity: 166.8153 cm^3
• Polarizability: 66.58174 Å^3
• Polar Surface Area: 324.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false