Yadanzioside E

CAT: 0127-BUP21478-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP21478-01Size:1 mg

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CAS Number

95258-20-1

Purity

=98%

Smiles

C(OC)(=O)[C@]12[C@]3([C@]4([C@@]([C@]5(C)[C@@](C[C@]4(OC(=O)[C@@H]3OC(C=C(C)C)=O)[H])(C(C)=C[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[H])([C@@H](O)[C@@H]1O)[H])CO2)[H]

Chemical Information

Yadanzioside E

CAS Number	95258-20-1
PubChem CID	460522
IUPAC Name	methyl (1R,2S,3R,6R,8S,11R,12S,13S,14R,15R,16S)-12,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4-oxo-11-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Molecular Formula	C32H44O16
Molecular Weight	684.7
XLogP	-1.4
Topological Polar Surface Area	248
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	8
Heavy Atom Count	48
Formal Charge	0
Complexity	1390

SMILES

CC1=C[C@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H](C([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

InChI

InChI=1S/C32H44O16/c1-11(2)6-17(34)48-22-24-31-10-44-32(24,29(42)43-5)26(40)21(38)23(31)30(4)13(8-16(31)47-27(22)41)12(3)7-14(25(30)39)45-28-20(37)19(36)18(35)15(9-33)46-28/h6-7,13-16,18-26,28,33,35-40H,8-10H2,1-5H3/t13-,14+,15+,16+,18+,19-,20+,21+,22+,23+,24+,25+,26-,28+,30-,31+,32?/m0/s1

InChIKey

IZUDZNKPPXKFJY-FDJHMVTLSA-N

Chemical Structure

2D Structure

CAS: 95258-20-1

CID: 460522

Formula: C32H44O16

MW: 684.7

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	684.7
XLogP3	-1.4
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	8
Exact Mass	684.26293531
Monoisotopic Mass	684.26293531
Topological Polar Surface Area	248 Å²
Heavy Atom Count	48
Formal Charge	0
Complexity	1390
Isotope Atom Count	0
Defined Atom Stereocenter Count	16
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Yadanzioside E

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