AG003911

63902-38-5 | Pinoresinol Diglucoside

AG003911

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CAS Number	63902-38-5
Catalog Number	AG003911(AGN-PC-0TAE8H)
Chemical Name	Pinoresinol Diglucoside
IUPAC Name	(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
InChI	InChI=1S/C32H42O16/c1-41-19-7-13(3-5-17(19)45-31-27(39)25(37)23(35)21(9-33)47-31)29-15-11-44-30(16(15)12-43-29)14-4-6-18(20(8-14)42-2)46-32-28(40)26(38)24(36)22(10-34)48-32/h3-8,15-16,21-40H,9-12H2,1-2H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1
InChI Key	ZJSJQWDXAYNLNS-FUPWJLLWSA-N
MDL Number	MFCD06656077
Molecular Formula	C32H42O16
Molecular Weight	682.6663
SMILES	[H][C@]1(CO2)[C@@](COC1C3=CC(OC)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)([H])C2C5=CC=C(OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(OC)=C5
Synonyms	pinoresinol diglucoside, Pinoresinol diglucoside, 63902-38-5, Pinoresinol-diglucoside, Pinoresinol diglucopyranoside, AC1L5AR3, CHEMBL450911, DTXSID50213522, ZJSJQWDXAYNLNS-FUPWJLLWSA-N, HY-N0657, C32H42O16, MFCD06656077, ZINC95542869, AKOS025311591, AN-38928, Pinoresinol diglucoside, >=98% (HPLC), SC-66292, V1529, 902P385, Q-100734, (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol, b-D-Glucopyranoside,[(1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis(2-methoxy-4,1-phenylene)bis-, beta-D-Glucopyranoside, (tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis(2-methoxy-4,1-phenylene) bis-, (1S-(1alpha,3aalpha,4alpha,6aalpha))-, Pinoresinoldiglucoside, CID174003, ACN-035626, CS-4143, Pinoresinol diglucoside, 98%, from Eucommia ulmoides Oliver - 10MG 10mg,

Complexity	947
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	14
Defined Bond Stereocenter Count	0
Exact Mass	682.247g/mol
Formal Charge	0
Heavy Atom Count	48
Hydrogen Bond Acceptor Count	16
Hydrogen Bond Donor Count	8
Isotope Atom Count	0
Molecular Weight	682.672g/mol
Monoisotopic Mass	682.247g/mol
Rotatable Bond Count	10
Topological Polar Surface Area	236A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-1.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number