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Ceparoside C

CAT: 0013-GTR19266039-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19266039-01Size:1 mg
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Description
Ceparoside C is a steroidal saponin isolated from Allium cepa L., suitable for biochemical experiments and drug synthesis research.
CAS Number
1193476-53-7
Purity
98.73% (May vary between batches)
Smiles
C[C@@]12[C@] ([C@]3 ([C@] (CC1) ([C@]4 (C) C (=CC3) C[C@@H] (O[C@H]5[C@H] (O[C@H]6[C@H] (O) [C@H] (O) [C@@H] (O) [C@H] (C) O6) [C@@H] (O) [C@@H] (O[C@@H]7O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]7O) [C@@H] (CO) O5) CC4) [H]) [H]) (C[C@]8 ([C@@]2 (C (C) =C (CC[C@H] (CO[C@@H]9O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]9O) C) O8) [H]) [H]) [H]
Molecular Formula
C51H82O22
Molecular Weight
1047.18
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ceparoside C

steroidal saponin from the seeds of Allium cepa L.; structure in first source

CAS Number1193476-53-7
PubChem CID163183851
IUPAC Name(1R,2S,3R,4R,5R)-5-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-3-yl]oxycyclohexane-1,2,3,4-tetrol
Molecular FormulaC51H82O22
Molecular Weight1047.2
XLogP-2.2
Topological Polar Surface Area357
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count22
Rotatable Bond Count15
Heavy Atom Count73
Formal Charge0
Complexity1940
SMILES
CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8C[C@H]([C@@H]([C@H]([C@H]8O)O)O)O)C)C)CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
InChI
InChI=1S/C51H82O22/c1-20(19-66-47-42(63)40(61)37(58)31(16-52)70-47)5-8-28-21(2)34-29(68-28)14-26-24-7-6-22-13-23(9-11-50(22,3)25(24)10-12-51(26,34)4)67-49-46(69-30-15-27(55)35(56)39(60)36(30)57)44(65)45(33(18-54)72-49)73-48-43(64)41(62)38(59)32(17-53)71-48/h6,20,23-27,29-49,52-65H,5,7-19H2,1-4H3/t20-,23+,24-,25+,26+,27-,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42-,43-,44+,45+,46-,47-,48+,49-,50+,51+/m1/s1
InChIKey
IQNADYCHEXSSOU-RUYWJZBZSA-N
Chemical Structure
2D Structure
2D structure of Ceparoside C
CAS: 1193476-53-7
CID: 163183851
Formula: C51H82O22
MW: 1047.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1047.2
XLogP3-2.2
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count22
Rotatable Bond Count15
Exact Mass1046.52977424
Monoisotopic Mass1046.52977424
Topological Polar Surface Area357 Ų
Heavy Atom Count73
Formal Charge0
Complexity1940
Isotope Atom Count0
Defined Atom Stereocenter Count29
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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