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Cauloside D

CAT: 0013-GTR19177724-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19177724-01Size:1 mg
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Description
Cauloside D
CAS Number
12672-45-6
Product Name Alternative
Cauloside D, inhibit, Inhibitor
Field of Research
Immunology & Inflammation
Purity
98.00% (May vary between batches)
Solubility
10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (1.86 mM) ; DMSO:60 mg/mL (55.8 mM)
Smiles
C (O[C@@H]1O[C@H] (CO[C@@H]2O[C@H] (CO) [C@@H] (O[C@H]3[C@H] (O) [C@H] (O) [C@@H] (O) [C@H] (C) O3) [C@H] (O) [C@H]2O) [C@@H] (O) [C@H] (O) [C@H]1O) (=O) [C@]45[C@@] (C=6[C@@] (C) (CC4) [C@@]7 (C) [C@] (CC6) ([C@]8 (C) [C@@] (CC7) ([C@@] (CO) (C) [C@@H] (O[C@H]9[C@H] (O) [C@@H] (O) [C@@H] (O) CO9) CC8) [H]) [H]) (CC (C) (C) CC5) [H]
Molecular Formula
C53H86O22
Molecular Weight
1075.24
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Cauloside D

Cauloside D is a pentacyclic triterpenoid, a carboxylic ester and a triterpenoid saponin. It has a role as an anti-inflammatory agent and a plant metabolite. It is functionally related to a hederagenin.

CAS Number12672-45-6
PubChem CID21630094
IUPAC Name[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular FormulaC53H86O22
Molecular Weight1075.2
XLogP-0.9
Topological Polar Surface Area354
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count22
Rotatable Bond Count12
Heavy Atom Count75
Formal Charge0
Complexity2060
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
InChI
InChI=1S/C53H86O22/c1-23-32(57)35(60)39(64)45(70-23)74-42-27(19-54)71-43(41(66)37(42)62)69-21-28-34(59)36(61)40(65)46(72-28)75-47(67)53-16-14-48(2,3)18-25(53)24-8-9-30-49(4)12-11-31(73-44-38(63)33(58)26(56)20-68-44)50(5,22-55)29(49)10-13-52(30,7)51(24,6)15-17-53/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1
InChIKey
UEHILKCNLIKLEV-LXABABOZSA-N
Chemical Structure
2D Structure
2D structure of Cauloside D
CAS: 12672-45-6
CID: 21630094
Formula: C53H86O22
MW: 1075.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1075.2
XLogP3-0.9
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count22
Rotatable Bond Count12
Exact Mass1074.56107437
Monoisotopic Mass1074.56107437
Topological Polar Surface Area354 Ų
Heavy Atom Count75
Formal Charge0
Complexity2060
Isotope Atom Count0
Defined Atom Stereocenter Count28
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
HY-N3557-01Cauloside A
T10689-01Cauloside D
T124562-01Cauloside G
300057Cauloside F
MBS5754669Cauloside C

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