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Celosin H

CAT: 0931-TN7039-02Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TN7039-02Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1623405-28-6
Target
Others
Related Pathways
Others
Purity
0.9988
Bioactivity
Celosin H is a novel hepatoprotective triterpenoid saponin isolated from the methanol extract of Celosiae Semen.
Smiles
C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](C=O)(C)[C@@H](O[C@H]7[C@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O)CO8)[C@H](O)[C@@H](C(O)=O)O7)[C@@H](O)C6)[H])[H])(CC(C)(C)CC3)[H]
Molecular Formula
C47H72O20
Molecular Weight
957.06
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Celosin H
CAS Number1623405-28-6
PubChem CID162853581
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-formyl-2-hydroxy-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 FormulaC47H72O20
Molecular Weight957.1
XLogP0.5
Topological Polar Surface Area329
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count20
Rotatable Bond Count10
Heavy Atom Count67
Formal Charge0
Complexity1920
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)C=O)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/C47H72O20/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/h7,19,21-36,38-40,48,50-58H,8-18H2,1-6H3,(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
DGLQIOJLFVRFMT-AEWZMEITSA-N
Chemical Structure
2D Structure
2D structure of Celosin H
CAS: 1623405-28-6
CID: 162853581
Formula: C47H72O20
MW: 957.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight957.1
XLogP30.5
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count20
Rotatable Bond Count10
Exact Mass956.46169468
Monoisotopic Mass956.46169468
Topological Polar Surface Area329 Ų
Heavy Atom Count67
Formal Charge0
Complexity1920
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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