AG002ITV

20702-77-6 | 1-Propanone, 1-[4-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-

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CAS Number	20702-77-6
Catalog Number	AG002ITV(AGN-PC-0QWCUQ)
Chemical Name	1-Propanone, 1-[4-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-
EC Number	243-978-6
FEMA Number	3811
IUPAC Name	1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
InChI	InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
InChI Key	ITVGXXMINPYUHD-CUVHLRMHSA-N
MDL Number	MFCD03840557
Molecular Formula	C28H36O15
Molecular Weight	612.5764
SMILES	[C@@H]1([C@H](O)[C@H](O)[C@@H](O)[C@@H](O1)C)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)OC1=CC(=C(C(=C1)O)C(CCC1=CC(=C(C=C1)OC)O)=O)O
UNII	3X476D83QV
Synonyms	neohesperidin dihydrochalcone, neohesperidine DC, neohesperidine dihydrochalcone, neohesperidin dihydrochalcone, 20702-77-6, Nhdc, Neohesperidin dc, Neohesperidin dhc, Neohesperidine, NCI-C60764, Neosperidin dihydrochalcone, UNII-3X476D83QV, CCRIS 4848, EINECS 243-978-6, Neohesperidine dihydrochalcone, CHEBI:83535, 3X476D83QV, Neohesperidin Dihydrochalcone (Nhdc), 1-(4-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one, 1-(4-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-, 1-Propanone, 1-(4-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-me, 3,5-Dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl) 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, Glucopyranoside, 3,5-dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-, beta-D-, 1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one, Glucopyranoside, 3,5-dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl-2-O-(6-deoxy-alpha-L-mannopyranosyl)-, beta-D-, 1-Propanone, 1-(4-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-, C28H36O15, Neosperidin-dihydrochalcone, DSSTox_CID_5706, AC1L1J2O, Neohesperidin-dihydrochalcone, DSSTox_RID_77887, DSSTox_GSID_25706, SCHEMBL909958, CHEMBL1159645, DTXSID3025706, ITVGXXMINPYUHD-CUVHLRMHSA-, ITVGXXMINPYUHD-CUVHLRMHSA-N, Neohesperidin-dihydrochalcone(Nhdc), 1-(4-((2-O-[6-Deoxy-alpha-L-mannopyranosyl]-beta-D-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-[3-hydroxy-4-methoxyphenyl]-1-propanone, HY-N0154, ZINC4175639, Tox21_200303, CN-448, LS-995, MFCD00017711, s2331, AKOS015895239, CS-6419, NCGC00091109-01, NCGC00091109-02, NCGC00091109-04, NCGC00257857-01, AS-15190, O413, SC-47053, Neohesperidin dihydrochalcone, >=96%, FG, CAS-20702-77-6, N0675, Neohesperidin dihydrochalcone, >=95% (HPLC), Neohesperidin dihydrochalcone, analytical standard, 702N776, SR-01000883756, Q-201457, SR-01000883756-1, BRD-K61032563-001-02-9, roxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one, Neohesperidin dihydrochalcone, European Pharmacopoeia (EP) Reference Standard, Neohesperidin dihydrochalcone, United States Pharmacopeia (USP) Reference Standard, 1-(4-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-2,6-dihyd, 1-(4-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one, 1-(4-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one, 1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5, 1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,6-dihydroxy-phenyl]-3-(3-hydroxy-4-methoxy-phenyl)propan-1-one, 1-Propanone,1-[4-[[2-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-, 3,5-dihydroxy-4-[3-(3-hydroxy-4-methoxyphenyl)propanoyl]phenyl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, InChI=1/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1, Neohesperidin, Citrosa, neohesperidine DC, CID30231, ACN-035679, C28-H36-O15, C013613, 1-Propanone, 1-[4-[[2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-, Neohesperidin dihydrochalcone, 99%, from Citrus maxima - 100MG 100mg, 1-[4-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one, 1-propanona, 1-[4-[[2-o-(6-deoxi-?-l-manopiranosil)-?-d-glucopiranosil]oxi]-2,6-dihidroxifenil]-3-(3-hidroxi-4-metoxifenil)-, Glucopyranoside, 3,5-dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl 2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-, .beta.-D-,

Complexity	882
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Exact Mass	612.205g/mol
Formal Charge	0
Heavy Atom Count	43
Hydrogen Bond Acceptor Count	15
Hydrogen Bond Donor Count	9
Isotope Atom Count	0
Molecular Weight	612.581g/mol
Monoisotopic Mass	612.205g/mol
Rotatable Bond Count	10
Topological Polar Surface Area	245A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.3

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