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Rehmannioside D

CAT: 0013-GTR19168213-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19168213-02Size:5 mg
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Description
Rehmannioside D
CAS Number
81720-08-3
Product Name Alternative
Inhibitor, inhibit, Rehmannioside D
Field of Research
Immunology & Inflammation
Purity
98.67% (May vary between batches)
Solubility
H2O:130 mg/mL (189.34 mM)
Smiles
[H][C@]12[C@H] (O[C@]3 ([H]) O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]3O) OC=C[C@@]1 (O[C@]1 ([H]) O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1O[C@]1 ([H]) O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1O) [C@H] (O) C=C2CO
Molecular Formula
C27H42O20
Molecular Weight
686.61
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Rehmannioside D

Rehmannioside D is a glycoside and an iridoid monoterpenoid.

CAS Number81720-08-3
PubChem CID92044472
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC27H42O20
Molecular Weight686.6
XLogP-7.3
Topological Polar Surface Area328
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count20
Rotatable Bond Count10
Heavy Atom Count47
Formal Charge0
Complexity1110
SMILES
C1=CO[C@H]([C@H]2[C@@]1([C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C27H42O20/c28-4-8-3-12(32)27(1-2-41-23(13(8)27)46-25-21(40)18(37)15(34)10(6-30)43-25)47-26-22(19(38)16(35)11(7-31)44-26)45-24-20(39)17(36)14(33)9(5-29)42-24/h1-3,9-26,28-40H,4-7H2/t9-,10-,11-,12-,13+,14-,15-,16-,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27-/m1/s1
InChIKey
JQEFRKPLHFKTFL-SNQOEBIKSA-N
Chemical Structure
2D Structure
2D structure of Rehmannioside D
CAS: 81720-08-3
CID: 92044472
Formula: C27H42O20
MW: 686.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight686.6
XLogP3-7.3
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count20
Rotatable Bond Count10
Exact Mass686.22694372
Monoisotopic Mass686.22694372
Topological Polar Surface Area328 Ų
Heavy Atom Count47
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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