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Celosin L

CAT: 1410-M38586Size: 1 EachDry Ice: NoHazardous: No
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Description
Celosin L is a triterpenoid saponin with hepaprotective activity. Celosin L exhibits protective effects against APAP-induced hepatotoxicity in HepG2 cells.
CAS Number
1950581-97-1
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
959.08
Molecular Formula
C47H74O20
Notes
Research use only, not for human use.
Receptor
Other Targets

Chemical Information

(2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
CAS Number1950581-97-1
PubChem CID171361209
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Molecular FormulaC47H74O20
Molecular Weight959.1
XLogP0.6
Topological Polar Surface Area332
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count20
Rotatable Bond Count10
Heavy Atom Count67
Formal Charge0
Complexity1880
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)C
InChI
InChI=1S/C47H74O20/c1-42(2)11-13-47(41(61)67-39-31(56)29(54)28(53)24(17-48)63-39)14-12-45(5)20(21(47)15-42)7-8-26-43(3)16-22(50)36(44(4,19-49)25(43)9-10-46(26,45)6)66-40-33(58)34(32(57)35(65-40)37(59)60)64-38-30(55)27(52)23(51)18-62-38/h7,21-36,38-40,48-58H,8-19H2,1-6H3,(H,59,60)/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30+,31+,32-,33+,34-,35-,36-,38-,39-,40-,43-,44-,45+,46+,47-/m0/s1
InChIKey
YFXPKBDNCPHFQY-AEWZMEITSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
CAS: 1950581-97-1
CID: 171361209
Formula: C47H74O20
MW: 959.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight959.1
XLogP30.6
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count20
Rotatable Bond Count10
Exact Mass958.47734475
Monoisotopic Mass958.47734475
Topological Polar Surface Area332 Ų
Heavy Atom Count67
Formal Charge0
Complexity1880
Isotope Atom Count0
Defined Atom Stereocenter Count24
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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