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Cimigenoside

CAT: 0926-MC44390-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-MC44390-03Size:50 mg
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CAS Number
27994-11-2
Synonyms
Cimigenol 3-O-β-D-xylopyranoside; Cimicifugol xyloside
MDL Number
MFCD28988622
Smiles
C[C@@H]1C[C@@H]2[C@H] (O[C@]3 ([C@H]1[C@]4 (CC[C@@]56C[C@@]57CC[C@@H] (C ([C@@H]7CC[C@H]6[C@@]4 ([C@H]3O) C) (C) C) O[C@H]8[C@@H] ([C@H] ([C@@H] (CO8) O) O) O) C) O2) C (C) (C) O
Molecular Formula
C35H56O9
Molecular Weight
620.81 g/mol
Controlled
No

Chemical Information

Cimigenol xyloside

Cimigenol 3-O-beta-D-xylopyranoside is a cucurbitacin and a glycoside. It has a role as a metabolite.

CAS Number27994-11-2
PubChem CID16088242
IUPAC Name(2S,3R,4S,5R)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
Molecular FormulaC35H56O9
Molecular Weight620.8
XLogP3.7
Topological Polar Surface Area138
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count44
Formal Charge0
Complexity1210
SMILES
C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O2)C(C)(C)O
InChI
InChI=1S/C35H56O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h17-28,36-40H,8-16H2,1-7H3/t17-,18-,19-,20+,21+,22+,23+,24-,25-,26+,27+,28-,31-,32-,33-,34+,35+/m1/s1
InChIKey
BTPYUWOBZFGKAI-XYGBCAHESA-N
Chemical Structure
2D Structure
2D structure of Cimigenol xyloside
CAS: 27994-11-2
CID: 16088242
Formula: C35H56O9
MW: 620.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight620.8
XLogP33.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass620.39243336
Monoisotopic Mass620.39243336
Topological Polar Surface Area138 Ų
Heavy Atom Count44
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count17
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BUP07865-01Cimigenoside
HY-N2097RCimigenoside (Standard)

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