Ginsenoside Rs3

Catalog Number	ACM194861706-1
CAS Number	194861-70-6
Synonyms	(3beta,12beta)-12,20-Dihydroxydammar-24-en-3-yl 2-O-(6-O-acetyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside
IUPAC Name	[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Molecular Weight	827.05
Molecular Formula	C44H74O14
Canonical SMILES	C[C@]12[C@]3([C@@]([C@@H](C[C@]1([H])[C@@]4([C@@](C(C)([C@H](CC4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6O[C@@H]([C@H]([C@@H]([C@H]6O)O)O)COC(C)=O)C)([H])CC2)C)O)([H])[C@@](CC3)([H])[C@@](C)(O)CC/C=C(C)\C)C
InChI	InChI=1S/C44H74O14/c1-22(2)11-10-15-44(9,53)24-12-17-43(8)31(24)25(47)19-29-41(6)16-14-30(40(4,5)28(41)13-18-42(29,43)7)57-39-37(35(51)32(48)26(20-45)55-39)58-38-36(52)34(50)33(49)27(56-38)21-54-23(3)46/h11,24-39,45,47-53H,10,12-21H2,1-9H3/t24-,25+,26+,27+,28-,29+,30-,31-,32+,33+,34-,35-,36+,37+,38-,39-,41-,42+,43+,44-/m0/s1
InChI Key	TUMCLUKPDAUYFA-BYZJAHJESA-N
Melting Point	154-157 °C
Purity	98%
Appearance	Powder
Complexity	1490
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	20
Exact Mass	826.50785703
Heavy Atom Count	58
Hydrogen Bond Acceptor Count	14
Hydrogen Bond Donor Count	8
Isomeric 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
Monoisotopic Mass	826.50785703
PhysicalState	Powder
Rotatable Bond Count	12
Topological Polar Surface Area	225 Ų

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