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Neoastragaloside I

CAT: 1410-M21690-01Size: 1 EachDry Ice: NoHazardous: No
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Description
Neoastragaloside I is a natural product.
CAS Number
1324005-51-7
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
869.05
Molecular Formula
C45H72O16
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

Neoastragaloside I
CAS Number1324005-51-7
PubChem CID131637750
IUPAC Name[(3R,4R,5R,6S)-4-acetyloxy-5-hydroxy-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate
Molecular FormulaC45H72O16
Molecular Weight869.0
XLogP2.4
Topological Polar Surface Area240
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count16
Rotatable Bond Count11
Heavy Atom Count61
Formal Charge0
Complexity1690
SMILES
CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)O)O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C
InChI
InChI=1S/C45H72O16/c1-21(47)56-26-19-55-37(33(53)34(26)57-22(2)48)60-28-11-13-45-20-44(45)15-14-41(7)35(43(9)12-10-29(61-43)40(5,6)54)23(49)17-42(41,8)27(44)16-24(36(45)39(28,3)4)58-38-32(52)31(51)30(50)25(18-46)59-38/h23-38,46,49-54H,10-20H2,1-9H3/t23-,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37-,38+,41+,42-,43+,44-,45+/m0/s1
InChIKey
LRWUZSAOXSUTCO-PUOIOBHHSA-N
Chemical Structure
2D Structure
2D structure of Neoastragaloside I
CAS: 1324005-51-7
CID: 131637750
Formula: C45H72O16
MW: 869.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight869.0
XLogP32.4
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count16
Rotatable Bond Count11
Exact Mass868.48203620
Monoisotopic Mass868.48203620
Topological Polar Surface Area240 Ų
Heavy Atom Count61
Formal Charge0
Complexity1690
Isotope Atom Count0
Defined Atom Stereocenter Count21
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS3611675-01Neoastragaloside I

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