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Prosapogenin CP6 25mg

CAT: 0628-A14611-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A14611-25Size:25 mg
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CAS Number
72629-76-6

Chemical Information

Clematoside S

(3|A)-23-hydroxy-3-{[|A-d-ribopyranosyl-(1→3)-6-deoxy-|A-l-altropyranosyl-(1→2)-|A-l-arabinopyranosyl]oxy}olean-12-en-28-oic acid has been reported in Clematis grata with data available.

CAS Number72629-76-6
PubChem CID194458
IUPAC Name(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular FormulaC46H74O16
Molecular Weight883.1
XLogP2.1
Topological Polar Surface Area255
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count8
Heavy Atom Count62
Formal Charge0
Complexity1690
SMILES
C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@@H]([C@@H](CO8)O)O)O)O
InChI
InChI=1S/C46H74O16/c1-22-30(50)35(61-37-33(53)31(51)25(48)19-57-37)34(54)38(59-22)62-36-32(52)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)/t22-,24-,25+,26-,27+,28+,29-,30-,31+,32-,33+,34+,35-,36+,37-,38-,39-,42-,43-,44+,45+,46-/m0/s1
InChIKey
IAGSHEHQJJTLLR-MYLSNVMOSA-N
Chemical Structure
2D Structure
2D structure of Clematoside S
CAS: 72629-76-6
CID: 194458
Formula: C46H74O16
MW: 883.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight883.1
XLogP32.1
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count8
Exact Mass882.49768627
Monoisotopic Mass882.49768627
Topological Polar Surface Area255 Ų
Heavy Atom Count62
Formal Charge0
Complexity1690
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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