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Clerodendrin

CAT: 1299-RG-A260405-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-A260405-02Size:25 mg
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CAS Number
119738-57-7
Synonyms
(2S,3S,4S,6S) -5- (((2R,3R,4S,5R,6S) -6-carboxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl) oxy) -3,4-dihydroxy-6- ((5-hydroxy-2- (4-hydroxyphenyl) -4-oxo-4H-chromen-7-yl) oxy) tetrahydro-2H-pyran-2-carboxylic acid
Molecular Formula
C27H26O17
Molecular Weight
622.49
Product Name Synonym
(2S,3S,4S,6S) -5- (((2R,3R,4S,5R,6S) -6-carboxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl) oxy) -3,4-dihydroxy-6- ((5-hydroxy-2- (4-hydroxyphenyl) -4-oxo-4H-chromen-7-yl) oxy) tetrahydro-2H-pyran-2-carboxylic acid

Chemical Information

Clerodendrin

Clerodendrin has been reported in Perilla frutescens, Coleus scutellarioides, and other organisms with data available.

CAS Number119738-57-7
PubChem CID5488004
IUPAC Name(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC27H26O17
Molecular Weight622.5
XLogP-0.2
Topological Polar Surface Area279
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count17
Rotatable Bond Count7
Heavy Atom Count44
Formal Charge0
Complexity1110
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C27H26O17/c28-9-3-1-8(2-4-9)13-7-12(30)15-11(29)5-10(6-14(15)41-13)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-29,31-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1
InChIKey
SJFTVAAHLRFBST-DBFWEQBMSA-N
Chemical Structure
2D Structure
2D structure of Clerodendrin
CAS: 119738-57-7
CID: 5488004
Formula: C27H26O17
MW: 622.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight622.5
XLogP3-0.2
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count17
Rotatable Bond Count7
Exact Mass622.11699936
Monoisotopic Mass622.11699936
Topological Polar Surface Area279 Ų
Heavy Atom Count44
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA6034-5Clerodendrin
HY-N11816Clerodendrin A
HY-N2426RClerodendrin (Standard)

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