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Rubbeloside A

CAT: 0013-GTR19231576-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19231576-01Size:1 mg
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Description
Rubbeloside A (CAS 167882-67-9) is a natural product standard used in research. It serves as a reference compound for studies in phytochemistry and pharmacology, applicable in both in vitro bioactivity assays and metabolic research.
CAS Number
167882-67-9
Smiles
C[C@@H]1CC[C@@]2 (CC[C@]3 (C (O) =O) C (=CCC4[C@@]5 (C) CC[C@H] (O[C@@H]6O[C@@H] (C) [C@H] (O[C@@H]7O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]7O) [C@@H] (O) [C@H]6O) C (C) (C) C5CC[C@@]34C) C2[C@H]1C) C (O) =O
Molecular Formula
C42H66O14
Molecular Weight
794.976
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Rubbeloside A
CAS Number167882-67-9
PubChem CID23955890
IUPAC Name(1S,2R,4aS,6aR,6bR,10S,12aR)-10-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
Molecular FormulaC42H66O14
Molecular Weight795.0
XLogP3.2
Topological Polar Surface Area233
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count56
Formal Charge0
Complexity1550
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)C2[C@H]1C)C(=O)O)C(=O)O
InChI
InChI=1S/C42H66O14/c1-19-10-15-41(36(49)50)16-17-42(37(51)52)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-34-32(48)30(46)33(21(3)53-34)56-35-31(47)29(45)28(44)23(18-43)54-35/h8,19-21,23-35,43-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/t19-,20+,21+,23-,24?,25?,26+,27?,28-,29+,30+,31-,32-,33+,34+,35+,39+,40-,41+,42-/m1/s1
InChIKey
IIIOQVDDEWZCEQ-YKQGQIHISA-N
Chemical Structure
2D Structure
2D structure of Rubbeloside A
CAS: 167882-67-9
CID: 23955890
Formula: C42H66O14
MW: 795.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight795.0
XLogP33.2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass794.44525677
Monoisotopic Mass794.44525677
Topological Polar Surface Area233 Ų
Heavy Atom Count56
Formal Charge0
Complexity1550
Isotope Atom Count0
Defined Atom Stereocenter Count17
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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