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63947-67-1 molecular structure
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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 and InChIs

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

Cite this record

CBID:126752 http://www.chembase.cn/molecule-126752.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
63947-67-1
PubChem SID
162221080
PubChem CID
44259159
Wikipedia Title
CTN-986

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
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 cm3 Polarizability 66.58174 Å3
Polar Surface Area 324.44 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

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