Isoforsythiaside

CAT: 0127-BUP21390-02Size: 5 mgDry Ice: NoHazardous: No

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CAS Number

1357910-26-9

MDL Number

MFCD32645094

Purity

=95%

Smiles

C(O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O1)[C@@H]2[C@@H](O)[C@H](OC(/C=C/C3=CC(O)=C(O)C=C3)=O)[C@@H](O)[C@H](OCCC4=CC(O)=C(O)C=C4)O2

Chemical Information

Isoforsythiaside

(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has been reported in Forsythia viridissima with data available.

CAS Number	1357910-26-9
PubChem CID	23958169
IUPAC Name	[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular Formula	C29H36O15
Molecular Weight	624.6
XLogP	-0.5
Topological Polar Surface Area	245
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	11
Heavy Atom Count	44
Formal Charge	0
Complexity	936

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O

InChI

InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)28(42-13)41-12-20-23(36)27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)26(39)29(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29+/m0/s1

InChIKey

GKRBWXABVALDGQ-GCELSKRESA-N

Chemical Structure

2D Structure

CAS: 1357910-26-9

CID: 23958169

Formula: C29H36O15

MW: 624.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	624.6
XLogP3	-0.5
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	11
Exact Mass	624.20542044
Monoisotopic Mass	624.20542044
Topological Polar Surface Area	245 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	936
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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TBW00176	Isoforsythiaside

Isoforsythiaside

Chemical Information

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