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Brachynoside

CAT: 0926-VFA89887-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-VFA89887-01Size:10 mg
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CAS Number
145898-87-9
Smiles
C1=CC=NC (=C1) N2C=NC (=C2N) C (=O) O
Molecular Formula
C31H40O15
Molecular Weight
652.60 g/mol
Controlled
No

Chemical Information

Brachynoside

Brachynoside has been reported in Forsythia suspensa with data available.

CAS Number145898-87-9
PubChem CID10032232
IUPAC Name[(2R,3R,4R,5R,6R)-6-[2-(3,4-dimethoxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular FormulaC31H40O15
Molecular Weight652.6
XLogP0.1
Topological Polar Surface Area223
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count13
Heavy Atom Count46
Formal Charge0
Complexity968
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)OC)OC)O)O)O)O
InChI
InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-20(40-2)21(13-17)41-3)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)19(34)12-16/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1
InChIKey
XFXLUFBHZDVJDO-CNMJWYMJSA-N
Chemical Structure
2D Structure
2D structure of Brachynoside
CAS: 145898-87-9
CID: 10032232
Formula: C31H40O15
MW: 652.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight652.6
XLogP30.1
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count13
Exact Mass652.23672056
Monoisotopic Mass652.23672056
Topological Polar Surface Area223 Ų
Heavy Atom Count46
Formal Charge0
Complexity968
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T125839-01Brachynoside
MBS5801421Brachynoside heptaacetate

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