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25-Acetylcimigenol xyloside

CAT: 0013-GTR19228617-01Size: 1 mgDry Ice: NoHazardous: No
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Description
25-Acetylcimigenol xyloside (CAS 27994-12-3) is a bioactive small molecule used in life science research. It serves as a key compound for in vitro studies investigating the biological activities of triterpenoid glycosides, including their potential interactions with cellular pathways.
CAS Number
27994-12-3
Smiles
[H][C@@]12CCC3[C@]4 (C[C@@]14CC[C@]1 (C) [C@H]4[C@H] (C) C[C@H]5O[C@@]4 (O[C@@H]5C (C) (C) OC (C) =O) [C@H] (O) [C@@]21C) CC[C@H] (O[C@@H]1OC[C@@H] (O) [C@H] (O) [C@H]1O) C3 (C) C
Molecular Formula
C37H58O10
Molecular Weight
662.861
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

25-O-Acetylcimigenol xyloside

2-[2-Hydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate has been reported in Actaea elata and Actaea racemosa with data available.

CAS Number27994-12-3
PubChem CID91826996
IUPAC Name2-[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate
Molecular FormulaC37H58O10
Molecular Weight662.8
XLogP4.3
Topological Polar Surface Area144
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count47
Formal Charge0
Complexity1320
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)OC(=O)C
InChI
InChI=1S/C37H58O10/c1-18-15-21-28(32(5,6)45-19(2)38)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(44-29-26(41)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20-,21-,22+,23+,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1
InChIKey
NNFJPOSVDKIWPO-GEOUWNACSA-N
Chemical Structure
2D Structure
2D structure of 25-O-Acetylcimigenol xyloside
CAS: 27994-12-3
CID: 91826996
Formula: C37H58O10
MW: 662.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight662.8
XLogP34.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass662.40299804
Monoisotopic Mass662.40299804
Topological Polar Surface Area144 Ų
Heavy Atom Count47
Formal Charge0
Complexity1320
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

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