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Oleragenoside

CAT: 0013-GTR19228606-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19228606-02Size:2 mg
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Description
Oleragenoside (CAS 274677-98-4) is a bioactive small molecule used in life science research. It serves as a useful tool compound for investigating biological mechanisms in both in vitro and in vivo experimental models.
CAS Number
274677-98-4
Smiles
[H][C@@]12CC (C) (C) CC[C@@]1 (CC[C@]1 (C) C2=CCC2[C@@]3 (C) C[C@H] (O) [C@H] (O[C@@H]4O[C@@H] ([C@@H] (O) [C@H] (O) [C@H]4O) C (O) =O) [C@] (C) (C=O) C3CC[C@@]12C) C (=O) O[C@@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1O
Molecular Formula
C42H64O16
Molecular Weight
824.958
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,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]-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Number274677-98-4
PubChem CID56776391
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,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]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC42H64O16
Molecular Weight824.9
XLogP2
Topological Polar Surface Area270
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count8
Heavy Atom Count58
Formal Charge0
Complexity1650
SMILES
C[C@@]12CCC3[C@@](C1CC=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)O)O)C
InChI
InChI=1S/C42H64O16/c1-37(2)11-13-42(36(54)58-34-29(50)26(47)25(46)22(17-43)55-34)14-12-40(5)19(20(42)15-37)7-8-24-38(3)16-21(45)32(39(4,18-44)23(38)9-10-41(24,40)6)57-35-30(51)27(48)28(49)31(56-35)33(52)53/h7,18,20-32,34-35,43,45-51H,8-17H2,1-6H3,(H,52,53)/t20-,21-,22+,23?,24?,25+,26-,27-,28-,29+,30+,31-,32-,34-,35-,38-,39+,40+,41+,42-/m0/s1
InChIKey
QUKCKUMUBOPETR-AHRVIBDXSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,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]-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS: 274677-98-4
CID: 56776391
Formula: C42H64O16
MW: 824.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight824.9
XLogP32
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count8
Exact Mass824.41943595
Monoisotopic Mass824.41943595
Topological Polar Surface Area270 Ų
Heavy Atom Count58
Formal Charge0
Complexity1650
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T125142-01Oleragenoside

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