Quinquenoside R1

CAT: 0926-KDA01302-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-KDA01302-01Size:10 mg

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CAS Number

85013-02-1

Smiles

C1CC1C2=NN (C (=C2Br) N) C3=CC=CC=C3

Molecular Formula

C56H94O24

Molecular Weight

1,151.3 g/mol

Controlled

Chemical Information

Quinquenoside R1

Quinquenoside R1 has been reported in Panax notoginseng and Panax ginseng with data available.

CAS Number	85013-02-1
PubChem CID	101679657
IUPAC Name	[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Molecular Formula	C56H94O24
Molecular Weight	1151.3
XLogP	0.3
Topological Polar Surface Area	383
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	18
Heavy Atom Count	80
Formal Charge	0
Complexity	2120

SMILES

CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C

InChI

InChI=1S/C56H94O24/c1-24(2)11-10-15-56(9,80-50-46(71)42(67)39(64)31(77-50)23-73-48-44(69)40(65)36(61)28(20-57)74-48)26-12-17-55(8)35(26)27(60)19-33-53(6)16-14-34(52(4,5)32(53)13-18-54(33,55)7)78-51-47(43(68)37(62)29(21-58)75-51)79-49-45(70)41(66)38(63)30(76-49)22-72-25(3)59/h11,26-51,57-58,60-71H,10,12-23H2,1-9H3/t26-,27+,28+,29+,30+,31+,32-,33+,34-,35-,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49-,50-,51-,53-,54+,55+,56-/m0/s1

InChIKey

SNHCPECPLQRJNL-GWNBYJSOSA-N

Chemical Structure

2D Structure

CAS: 85013-02-1

CID: 101679657

Formula: C56H94O24

MW: 1151.3

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	1151.3
XLogP3	0.3
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	18
Exact Mass	1150.61350386
Monoisotopic Mass	1150.61350386
Topological Polar Surface Area	383 Å²
Heavy Atom Count	80
Formal Charge	0
Complexity	2120
Isotope Atom Count	0
Defined Atom Stereocenter Count	30
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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Alternative Products

Catalog	Name
TN7777-01	Quinquenoside R1
TN8488-01	Quinquenoside L7
MBS5759848	Ginsenoside Rd2 (Quinquenoside L10)

Quinquenoside R1

Chemical Information

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