AG002F3Y

19121-58-5 | β-D-Galactopyranoside, (3β,22α,25R)-spirosol-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-

AG002F3Y

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CAS Number	19121-58-5
Catalog Number	AG002F3Y(AGN-PC-0QKB4U)
Chemical Name	β-D-Galactopyranoside, (3β,22α,25R)-spirosol-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-
EC Number	242-826-6
IUPAC Name	(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
InChI	InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1
InChI Key	QCTMYNGDIBTNSK-XEAAVONHSA-N
MDL Number	MFCD00017611
Molecular Formula	C45H73NO16
Molecular Weight	884.0582
SMILES	C[C@@]12[C@@]3([C@](C[C@]1([C@]4([C@](CC2)([C@]5(C)C(=CC4)C[C@@H](O[C@H]6[C@H](O[C@H]7[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O7)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@@H](CO)O6)CC5)[H])[H])[H])(O[C@@]9([C@H]3C)CC[C@@H](C)CN9)[H])[H]
UNII	TR60638HXL
Synonyms	alpha-solamargine, alpha-solamarine, alpha-solamarine, (3beta,22alpha,25R)-isomer, alpha-solasonine, solasonine, Solasonine, 19121-58-5, UNII-TR60638HXL, Solasonin, alpha-Solasonine, CHEBI:9191, TR60638HXL, Tomatine solaradixine, EINECS 242-826-6, NSC 82149, AC1L3OGQ, CHEMBL438956, SCHEMBL2683980, QCTMYNGDIBTNSK-XEAAVONHSA-N, AKOS030528257, ZINC253529447, N1548, Y0193, C10824, beta-D-Galactopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-, beta-D-Galactopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))- (9CI), Solamargine, Alpha-solamargine, solanine-S, alpha-Solamarine, UNII-5YG8GM566A, C45H73NO16, CID119247, C45-H73-N-O16, ACN-047373, 20318-30-3, .beta.-D-Galactopyranoside, (3.beta.,22.alpha.,25R)-spirosol-5-en-3-yl O-6-deoxy-.alpha.-L-mannopyranosyl-(1.fwdarw.2)-O-[.beta.-D-glucopyranosyl-(1.fwdarw.3)]-, .beta.-D-Galactopyranoside, (3.beta.,22.alpha.,25R)-spirosol-5-en-3-yl O-6-deoxy-.alpha.-L-mannopyranosyl-(1?2)-O-[.beta.-D-glucopyranosyl-(1?3)]-, beta-D-Galactopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(12)-O-(beta-D-glucopyranosyl-(13))-,

Complexity	1630
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	26
Defined Bond Stereocenter Count	0
Exact Mass	883.493g/mol
Formal Charge	0
Heavy Atom Count	62
Hydrogen Bond Acceptor Count	17
Hydrogen Bond Donor Count	10
Isotope Atom Count	0
Molecular Weight	884.07g/mol
Monoisotopic Mass	883.493g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	259A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302
Packing Group	\N
Precautionary statements	P264-P270-P301+P312+P330-P501
UN Code	\N

Certificate of Analysis

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