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Raddeanin A 1mg

CAT: 0628-A14507-1Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
89412-79-3

Chemical Information

Raddeanin A

Raddeanin A is a triterpenoid.

CAS Number89412-79-3
PubChem CID174742
IUPAC Name(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular FormulaC47H76O16
Molecular Weight897.1
XLogP3.3
Topological Polar Surface Area255
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count8
Heavy Atom Count63
Formal Charge0
Complexity1720
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](CO[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8)(C)C)C(=O)O)C)C)C)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C47H76O16/c1-22-30(50)33(53)35(55)38(59-22)62-37-34(54)32(52)26(20-48)60-40(37)63-36-31(51)25(49)21-58-39(36)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1
InChIKey
VQQGPFFHGWNIGX-PPCHTBMASA-N
Chemical Structure
2D Structure
2D structure of Raddeanin A
CAS: 89412-79-3
CID: 174742
Formula: C47H76O16
MW: 897.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight897.1
XLogP33.3
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count8
Exact Mass896.51333633
Monoisotopic Mass896.51333633
Topological Polar Surface Area255 Ų
Heavy Atom Count63
Formal Charge0
Complexity1720
Isotope Atom Count0
Defined Atom Stereocenter Count22
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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