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Specneuzhenide

CAT: 0127-BUP02263-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02263-03Size:25 mg
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CAS Number
449733-84-0
Synonyms
Nuezhenide
Purity
=95%
Smiles
[H][C@@]1(O[C@@H]2OC=C([C@@H](CC(=O)OC[C@H]3O[C@@H](OCCc4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]3O)\C2=C\C)C(=O)OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Chemical Information

Specnuezhenide

(8E)-Nuezhenide has been reported in Fraxinus americana, Ligustrum japonicum, and Ligustrum lucidum with data available.

CAS Number449733-84-0
PubChem CID11146840
IUPAC Namemethyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Molecular FormulaC31H42O17
Molecular Weight686.7
XLogP-2.2
Topological Polar Surface Area261
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count17
Rotatable Bond Count14
Heavy Atom Count48
Formal Charge0
Complexity1120
SMILES
C/C=C\1/[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC=C(C=C4)O)O)O)O
InChI
InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3-/t17-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1
InChIKey
STKUCSFEBXPTAY-GSUVRYNNSA-N
Chemical Structure
2D Structure
2D structure of Specnuezhenide
CAS: 449733-84-0
CID: 11146840
Formula: C31H42O17
MW: 686.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight686.7
XLogP3-2.2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count17
Rotatable Bond Count14
Exact Mass686.24219987
Monoisotopic Mass686.24219987
Topological Polar Surface Area261 Ų
Heavy Atom Count48
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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