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Cimiracemoside D

CAT: 0013-GTR19155690-02Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19155690-02Size:200 mg
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Description
Cimiracemoside D is a natural product from Cimicifuga foetida L.
CAS Number
290821-39-5
Purity
>98% (HPLC)
Solubility
DMSO:10 mM
Smiles
C[C@] ([C@] ([C@H] (OC (C) =O) C1) ([C@]2 ([H]) C3 (O[C@@H]4C (C) (O) C) O[C@]4 ([H]) C[C@H]2C) C) ([C@H]3O) [C@@] (CC[C@@]5 ([H]) C6 (C) C) ([H]) [C@@]71[C@]5 (CC[C@@H]6O[C@@] (OC[C@H] (O) [C@@H]8O) ([H]) [C@@H]8O) C7
Molecular Formula
C37H58O11
Molecular Weight
678.86
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Cimiracemoside D

Cimiracemoside D is a cucurbitacin and a glycoside. It has a role as a metabolite.

CAS Number290821-39-5
PubChem CID70698290
IUPAC Name[(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate
Molecular FormulaC37H58O11
Molecular Weight678.8
XLogP2.9
Topological Polar Surface Area164
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count48
Formal Charge0
Complexity1350
SMILES
C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4([C@@H](C[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)OC(=O)C)C)O2)C(C)(C)O
InChI
InChI=1S/C37H58O11/c1-17-13-20-28(32(5,6)43)48-37(47-20)27(17)34(8)24(45-18(2)38)14-36-16-35(36)12-11-23(46-29-26(41)25(40)19(39)15-44-29)31(3,4)21(35)9-10-22(36)33(34,7)30(37)42/h17,19-30,39-43H,9-16H2,1-8H3/t17-,19+,20-,21+,22+,23+,24-,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1
InChIKey
HZIBYJCDCHVSPK-RKUDFBBFSA-N
Chemical Structure
2D Structure
2D structure of Cimiracemoside D
CAS: 290821-39-5
CID: 70698290
Formula: C37H58O11
MW: 678.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight678.8
XLogP32.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass678.39791266
Monoisotopic Mass678.39791266
Topological Polar Surface Area164 Ų
Heavy Atom Count48
Formal Charge0
Complexity1350
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
XC181688-01Cimiracemoside A
TN1499-01Cimiracemoside C
MBS3613845-01Cimiracemoside D
HY-N6971RCimiracemoside C (Standard)
371284Cimiracemoside D discontinued

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