Vanicoside B

CAT: 1410-M32656-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:1410-M32656-02Size:5 mg

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Description

Vanicoside B is a natural product for research related to life sciences.

CAS Number

155179-21-8

Stability

≥ 2 years

Purity

>98% (HPLC)

Weight

956.9

Molecular Formula

C49H48O20

Notes

Research use only, not for human use.

Receptor

——

Chemical Information

Vanicoside B

Vanicoside B has been reported in Persicaria pensylvanica and Persicaria perfoliata with data available.

CAS Number	155179-21-8
PubChem CID	10033855
IUPAC Name	[(2R,3R,4S,5S)-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Molecular Formula	C49H48O20
Molecular Weight	956.9
XLogP	3.7
Topological Polar Surface Area	304
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	22
Heavy Atom Count	69
Formal Charge	0
Complexity	1780

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O

InChI

InChI=1S/C49H48O20/c1-62-36-24-31(8-19-35(36)53)12-22-40(55)63-25-37-43(58)45(60)46(61)48(66-37)69-49(27-65-41(56)21-10-29-4-15-33(51)16-5-29)47(67-42(57)23-11-30-6-17-34(52)18-7-30)44(59)38(68-49)26-64-39(54)20-9-28-2-13-32(50)14-3-28/h2-24,37-38,43-48,50-53,58-61H,25-27H2,1H3/b20-9+,21-10+,22-12+,23-11+/t37-,38-,43-,44-,45+,46-,47+,48-,49+/m1/s1

InChIKey

ALSDWGAQQGXOHC-PWYSLETCSA-N

Chemical Structure

2D Structure

CAS: 155179-21-8

CID: 10033855

Formula: C49H48O20

MW: 956.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	956.9
XLogP3	3.7
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	22
Exact Mass	956.27389392
Monoisotopic Mass	956.27389392
Topological Polar Surface Area	304 Å²
Heavy Atom Count	69
Formal Charge	0
Complexity	1780
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Vanicoside B

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