CAS 63947-67-1|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-...

General Information

Structure

Molecular Formula

C₃₂H₃₈O₂₀

Molecular Mass

742.63212

Exact Mass

742.19564362

Charge

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

Canonic 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

Isomeric 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

Calculated Properties

JChem

Acid pKa

6.433959

H Acceptors

H Donor

LogD (pH = 5.5)

-2.14526

LogD (pH = 7.4)

-2.14526

Log P

-2.14526

Molar Refractivity

166.8153

Polarizability

66.58174

Polar Surface Area

324.44

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

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-oneCTN-986Quercetin 3-O-b-d-apiofuranosyl-(1→2)-[a-l-rhamnopyranosyl-(1→6)]-b-d-glucopyranoside

IUPAC name

Names and Identifiers

Registration numbers

CAS Number

Wikipedia Title

PubChem CID

PubChem SID

Registration numbers