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Scabioside C

CAT: 1410-M38952-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M38952-02Size:5 mg
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Description
Scabioside C is a natural product
CAS Number
17233-22-6
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
766.95
Molecular Formula
C41H66O13
Notes
Research use only, not for human use.
Receptor
Other Targets

Chemical Information

Haderagenin 3-O-(O-Beta-D-Glucopyranosyl-(1->4)-Alpha-L-Arabinopyranoside)

Scabioside C has been reported in Pulsatilla campanella, Pulsatilla chinensis, and Pulsatilla cernua with data available.

CAS Number17233-22-6
PubChem CID11556805
IUPAC Name(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 FormulaC41H66O13
Molecular Weight767.0
XLogP3.1
Topological Polar Surface Area216
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count54
Formal Charge0
Complexity1460
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O
InChI
InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)54-33-31(47)29(45)24(19-51-33)53-34-32(48)30(46)28(44)23(18-42)52-34/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/t22-,23+,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1
InChIKey
KAYMPWXMHIUNGC-XFZWHKAKSA-N
Chemical Structure
2D Structure
2D structure of Haderagenin 3-O-(O-Beta-D-Glucopyranosyl-(1->4)-Alpha-L-Arabinopyranoside)
CAS: 17233-22-6
CID: 11556805
Formula: C41H66O13
MW: 767.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight767.0
XLogP33.1
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass766.45034216
Monoisotopic Mass766.45034216
Topological Polar Surface Area216 Ų
Heavy Atom Count54
Formal Charge0
Complexity1460
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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