AG003AAZ

61276-17-3 | β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-α-L-mannopyranosyl)-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate]

AG003AAZ

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CAS Number	61276-17-3
Catalog Number	AG003AAZ(AGN-PC-0SZRMS)
Chemical Name	β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-α-L-mannopyranosyl)-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate]
EC Number	612-110-1
IUPAC Name	[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
InChI	InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1
InChI Key	FBSKJMQYURKNSU-ZLSOWSIRSA-N
MDL Number	MFCD00221751
Molecular Formula	C29H36O15
Molecular Weight	624.5871
SMILES	OC1=C(O)C=CC(/C=C/C(O[C@@H]2[C@@H](CO)O[C@@H](OCCC3=CC=C(O)C(O)=C3)[C@@H](O)[C@H]2O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]4O)=O)=C1
UNII	3TGX09BD5B
Synonyms	acteoside, kusaginin, verbascoside, Acteoside, Verbascoside, Kusaginin, 61276-17-3, acetoside, Verbacoside, TJC 160, UNII-3TGX09BD5B, NSC 603831, 3TGX09BD5B, [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-beta-D-, Verbacoside;, Acteoside;, MFCD00221751, oxyphenyl)acrylate, AC1NQZ42, MLS002473233, SCHEMBL657970, CHEBI:9953, CHEMBL231853, CHEMBL444478, TJC160, cid_5281800, Verbascoside, >=99% (HPLC), CHEBI:132853, cid_24978601, FBSKJMQYURKNSU-ZLSOWSIRSA-N, HMS2205K11, [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, HY-N0021, ZINC8234351, BDBM50241867, AKOS015897165, CS-2624, DB12996, LS-71509, SMR001397320, N1341, V1534, C10501, 276A173, B864379, I07-0287, Q-100706, Verbascoside, primary pharmaceutical reference standard, UNII-3TGX09BD5B component FBSKJMQYURKNSU-ZLSOWSIRSA-N, Verbascoside, United States Pharmacopeia (USP) Reference Standard, ((2R,3R,4R,5R,6R)-6-(3,4-dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-3-yl) 3-(3,4-dihydroxyphenyl)acrylate, ((2R,3R,4R,5R,6R)-6-(3,4-dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-3-yl)3-(3,4-dihydroxyphenyl)acrylate, (2R,3R,4R,5R,6R)-6-(3,4-dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl (E)-3-(3,4-dihydr, (3,4-Dihydroxyphenyl)ethyl O-.alpha.-rhamnopyranosyl(1->3)-4-O-caffeoyl-.beta.-D glucopyranoside, .beta.-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-.alpha.-L-mannopyranosyl)-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate], .beta.-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl3-O-(6-deoxy-.alpha.-L-mannopyranosyl)-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate], 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(alpha-L-rhamnopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside, 22323-52-0, 3,4-Dihydroxyphenethyl 3-O-alpha-L-rhamnopyranosyl-4-O-[3-(3,4-dihydroxyphenyl)acryloyl]-beta-D-glucopyranoside, beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate], Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-,4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-beta-D-, D08OTG, TJC-160, C29H36O15, NSC603831, ACN-035523, CID5281800, CS-E-00367, C29-H36-O15, C058956, Verbascoside, 98%, from Cistanche deserticola Y.C.Ma - 10MG 10mg, .beta.-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl-3-O-(6-deoxy-.alpha.-L-mannopyranosyl)-, 4-[3-(3,4-dihydroxyphenyl)-2- propenoate], (E)-,

Complexity	936
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	1
Exact Mass	624.205g/mol
Formal Charge	0
Heavy Atom Count	44
Hydrogen Bond Acceptor Count	15
Hydrogen Bond Donor Count	9
Isotope Atom Count	0
Molecular Weight	624.592g/mol
Monoisotopic Mass	624.205g/mol
Rotatable Bond Count	11
Topological Polar Surface Area	245A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.5

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