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Chlorogenin

CAT: 0013-GTR19164929-06Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19164929-06Size:25 mg
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Description
Chlorogenin
CAS Number
562-34-5
Product Name Alternative
Chlorogenin, Chlorogenin
Purity
99.05% (May vary between batches)
Solubility
DMSO:14.45 mg/mL (33.4 mM)
Smiles
C[C@@H]1[C@]2 (O[C@@]3 ([C@]1 ([C@]4 (C) [C@@] (C3) ([C@]5 ([C@] (CC4) ([C@]6 (C) [C@@] ([C@@H] (O) C5) (C[C@@H] (O) CC6) [H]) [H]) [H]) [H]) [H]) [H]) CC[C@@H] (C) CO2
Molecular Formula
C27H44O4
Molecular Weight
432.64
Storage Conditions
Store at low temperature | Powder: -20°C for 3 years | In solvent: -80°C for 1 year | Shipping with blue ice/Shipping at ambient temperature.
Notes
For research use only.

Chemical Information

Chlorogenin

Chlorogenin is a triterpenoid.

CAS Number562-34-5
PubChem CID12303065
IUPAC Name(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol
Molecular FormulaC27H44O4
Molecular Weight432.6
XLogP5.1
Topological Polar Surface Area58.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count31
Formal Charge0
Complexity726
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1
InChI
InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1
InChIKey
PZNPHSFXILSZTM-JUGSJECZSA-N
Chemical Structure
2D Structure
2D structure of Chlorogenin
CAS: 562-34-5
CID: 12303065
Formula: C27H44O4
MW: 432.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.6
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass432.32395988
Monoisotopic Mass432.32395988
Topological Polar Surface Area58.9 Ų
Heavy Atom Count31
Formal Charge0
Complexity726
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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