AG002J0O

20736-09-8 | β-D-Galactopyranoside, (3β,4α,16β)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-β-D-glucopyranosyl-

AG002J0O

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CAS Number	20736-09-8
Catalog Number	AG002J0O(AGN-PC-0QWI8N)
Chemical Name	β-D-Galactopyranoside, (3β,4α,16β)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-β-D-glucopyranosyl-
IUPAC Name	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
InChI	InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1
InChI Key	KYWSCMDFVARMPN-MSSMMRRTSA-N
MDL Number	MFCD00075675
Molecular Formula	C42H68O13
Molecular Weight	780.9815
SMILES	C[C@@]12[C@@]3([C@]4([C@](CCC(C)(C4)C)([C@H](C2)O)CO3)[H])C=C[C@]5([C@@]1(C)CC[C@@]6([C@]5(C)CC[C@@H]([C@]6(CO)C)O[C@]7([C@H](O)[C@@H](O[C@@]8(O[C@H](CO)[C@H]([C@@H]([C@H]8O)O)O)[H])[C@H]([C@H](O7)C)O)[H])[H])[H]
UNII	09O6CAG7JV
Synonyms	saikosaponin, saikosaponin A, saikosaponin B, saikosaponin B1, saikosaponin B2, saikosaponin B3, saikosaponin B4, saikosaponin C, saikosaponin D, saikosaponin K, saikosaponin L, saikosaponins, Saikosaponin A, 20736-09-8, UNII-09O6CAG7JV, 09O6CAG7JV, Saikosaponin D, CHEBI:8996, beta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl-6-deoxy-3-O-beta-D-glucopyranosyl-, saikosaponin-d, SCHEMBL179964, CHEMBL3542194, DTXSID00942951, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[hydroxy-(hydroxymethyl)-hexamethyl-[?]yl]oxy-6-methyl-tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol, HY-N0246, AKOS015896720, ZINC245205019, CS-0008277, N1885, C08975, Q-100257, Q7499688, 16,23-Dihydroxy-13,28-epoxyolean-11-en-3-yl 6-deoxy-3-O-hexopyranosylhexopyranoside, saikosaponin-a, AC1L50V2, KST-1A2998, AR-1A4964, C42H68O13, CID167928, saikosaponin a from bupleurum falcatnum, ACN-035311, C42-H68-O13, I07-0177, (3|A,16|A)-16,23-dihydroxy-13,28-epoxyolean-11-en-3-yl 6-deoxy-3-o-|A-d-glucopyranosyl-|A-d-galactopyranoside, 2363-97-5, 20874-52-6,

Complexity	1490
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	21
Defined Bond Stereocenter Count	0
Exact Mass	780.465992g/mol
Formal Charge	0
Heavy Atom Count	55
Hydrogen Bond Acceptor Count	13
Hydrogen Bond Donor Count	8
Isotope Atom Count	0
Molecular Weight	781g/mol
Monoisotopic Mass	780.465992g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	208Ų
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number