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Roseoside

CAT: 0926-ECA83570-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-ECA83570-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
54835-70-0
MDL Number
MFCD17214862
Smiles
C[C@@H] (O[C@@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1O) C=C[C@@]2 (O) C (=CC (=O) CC2 (C) C) C
Molecular Formula
C19H30O8
Molecular Weight
386.4 g/mol
Controlled
No

Chemical Information

6S,9R-Roseoside

(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one has been reported in Litsea glutinosa, Ophiorrhiza liukiuensis, and other organisms with data available.

CAS Number54835-70-0
PubChem CID9930064
IUPAC Name(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
Molecular FormulaC19H30O8
Molecular Weight386.4
XLogP-1
Topological Polar Surface Area137
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity613
SMILES
CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C
InChI
InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1
InChIKey
SWYRVCGNMNAFEK-MHXFFUGFSA-N
Chemical Structure
2D Structure
2D structure of 6S,9R-Roseoside
CAS: 54835-70-0
CID: 9930064
Formula: C19H30O8
MW: 386.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight386.4
XLogP3-1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass386.19406791
Monoisotopic Mass386.19406791
Topological Polar Surface Area137 Ų
Heavy Atom Count27
Formal Charge0
Complexity613
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19260730Roseoside
GTR19260590(6S,9S) -Roseoside

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