Agroastragaloside I

CAT: 0931-TN8004-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0931-TN8004-01Size:10 mg

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CAS Number

156769-94-7

Bioactivity

Agroastragaloside I is a type of astragaloside that can be isolated from hairy root cultures of Astragalus.

Smiles

C[C@]12[C@]3([C@]4([C@]5(C4)[C@@]([C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C3)(C(C)(C)[C@@H](O[C@H]7[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O)CO7)CC5)[H])CC[C@]1(C)[C@@]([C@@H](CC[C@@H](C(C)(C)O)O)C)([C@@H](O)C2)[H])[H]

Molecular Formula

C45H74O16

Molecular Weight

871.06

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Agroastragaloside I

Agroastragaloside I has been reported in Astragalus mongholicus and Astragalus membranaceus with data available.

CAS Number	156769-94-7
PubChem CID	101665836
IUPAC Name	[(2S,3R,4S,5R)-3-acetyloxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-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]-5-hydroxyoxan-4-yl] acetate
Molecular Formula	C45H74O16
Molecular Weight	871.1
XLogP	2.6
Topological Polar Surface Area	251
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	14
Heavy Atom Count	61
Formal Charge	0
Complexity	1630

SMILES

C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]([C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)OC(=O)C)OC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O

InChI

InChI=1S/C45H74O16/c1-21(10-11-29(51)41(6,7)55)31-24(49)17-43(9)28-16-26(59-38-34(54)33(53)32(52)27(18-46)60-38)37-40(4,5)30(12-13-45(37)20-44(28,45)15-14-42(31,43)8)61-39-36(58-23(3)48)35(57-22(2)47)25(50)19-56-39/h21,24-39,46,49-55H,10-20H2,1-9H3/t21-,24+,25-,26+,27-,28+,29+,30+,31+,32-,33+,34-,35+,36-,37+,38-,39+,42-,43+,44+,45-/m1/s1

InChIKey

ZQWCDHXEDOSWFH-YAQXNABZSA-N

Chemical Structure

2D Structure

CAS: 156769-94-7

CID: 101665836

Formula: C45H74O16

MW: 871.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	871.1
XLogP3	2.6
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	14
Exact Mass	870.49768627
Monoisotopic Mass	870.49768627
Topological Polar Surface Area	251 Å²
Heavy Atom Count	61
Formal Charge	0
Complexity	1630
Isotope Atom Count	0
Defined Atom Stereocenter Count	21
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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HY-N10048	Agroastragaloside I

Agroastragaloside I

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