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Qingyangshengenin A

CAT: 0013-GTR19183715Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19183715Size:10 mg
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Description
Qingyangshengenin A (CAS 106644-33-1) is a natural product used in life science research. It serves as a biochemical tool for in vitro studies, particularly in the investigation of plant-derived bioactive compounds and their potential pharmacological activities.
CAS Number
106644-33-1
Purity
99.77% (May vary between batches)
Smiles
C[C@@]12[C@@] (O) ([C@@]3 (O) [C@] (C[C@H]1OC (=O) C4=CC=C (O) C=C4) ([C@]5 (C) C (=CC3) C[C@@H] (O[C@H]6C[C@H] (OC) [C@H] (O[C@H]7C[C@H] (OC) [C@H] (O[C@H]8C[C@@H] (OC) [C@H] (O) [C@@H] (C) O8) [C@@H] (C) O7) [C@@H] (C) O6) CC5) [H]) CC[C@]2 (C (C) =O) O
Molecular Formula
C49H72O17
Molecular Weight
933.10
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Qingyangshengenin a
CAS Number106644-33-1
PubChem CID101953010
IUPAC Name[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate
Molecular FormulaC49H72O17
Molecular Weight933.1
XLogP2.8
Topological Polar Surface Area228
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count13
Heavy Atom Count66
Formal Charge0
Complexity1770
SMILES
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C8=CC=C(C=C8)O)C)C)C)OC)O
InChI
InChI=1S/C49H72O17/c1-25-41(52)33(57-7)21-39(60-25)65-43-27(3)62-40(23-35(43)59-9)66-42-26(2)61-38(22-34(42)58-8)63-32-15-16-45(5)30(20-32)14-17-48(55)36(45)24-37(64-44(53)29-10-12-31(51)13-11-29)46(6)47(54,28(4)50)18-19-49(46,48)56/h10-14,25-27,32-43,51-52,54-56H,15-24H2,1-9H3/t25-,26-,27-,32+,33-,34+,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46-,47-,48+,49-/m1/s1
InChIKey
RSTNGBYEJQYFEJ-BVRKUPONSA-N
Chemical Structure
2D Structure
2D structure of Qingyangshengenin a
CAS: 106644-33-1
CID: 101953010
Formula: C49H72O17
MW: 933.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight933.1
XLogP32.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count13
Exact Mass932.47695082
Monoisotopic Mass932.47695082
Topological Polar Surface Area228 Ų
Heavy Atom Count66
Formal Charge0
Complexity1770
Isotope Atom Count0
Defined Atom Stereocenter Count20
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

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N2212-20Qingyangshengenin A
MBS5751051Qingyangshengenin
300859Qingyangshengenin B
300860Qingyangshengenin-3-O-beta-D-cymaropyranoside
TN5309Qingyangshengenin 3-O-β-D-cymaropyranosyl- (1→4) -β-D-digitoxopyranoside
MBS5787432Qingyangshengenin 3-O-beta-D-cymaropyranosyl-(1-->4)-beta-D-digitoxopyranoside
TN5306Qingyangshengenin 3-O-β-D-oleandropyranosyl- (1→4) -β-D-cymaropyranosyl- (1→4) -β-D-digitoxopyranoside
MBS5787429Qingyangshengenin 3-O-beta-D-oleandropyranosyl-(1-->4)-beta-D-cymaropyranosyl-(1-->4)-beta-D-digitoxopyranoside
TN5301Qingyangshengenin 3-O-α-L-cymaropyranosyl- (1→4) -β-D-oleandropyranosyl- (1→4) -β-D-cymaropyranosyl- (1→4) -β-D-cymaropyranoside
MBS5787424Qingyangshengenin 3-O-alpha-L-cymaropyranosyl-(1-->4)-beta-D-oleandropyranosyl-(1-->4)-beta-D-cymaropyranosyl-(1-->4)-beta-D-cymaropyranoside

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